54641686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 32 34 34 34 33 12 14 17 49 19 30 34 11 19 46 9 18 20 19 22 51 10 21 13 14 35 15 16 36 15 37 38 17 39 40 41 18 42 43 44 45 47 48 21 50 23 24 25 26 27 28 52 29 53 31 54 32 55 30 56 30 57 33 58 33 59 60 61 62 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 11 6 14 13 35 2 1 12 2 15 16 36 1 1 14 2 17 11 39 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 2.613 7.1962 8.9282 4.5981 2 6.3301 5.4641 5.4641 6.2731 5.9641 6.3301 6.3301 5.4641 7.1962 5.4641 6.3301 8.0622 5.4641 5.4641 4.6551 4.9641 4.5981 4.3763 3.732 4.5981 4.783 3.3818 2.866 3.732 2.866 4.1953 2.794 3.2008 2 6.8671 6.8671 5.252 4.8535 7.7331 4.8535 5.252 6.5422 6.9407 8.4607 7.6636 6.8671 5.252 4.8535 9.4651 4.0654 6.001 3.732 5.135 5.3997 3.1296 2.3291 3.732 4.4474 2.1774 2.62 2 1.38 -7.3874 0.3875 1.3874 2.8874 6.3874 2.8874 -2.6126 4.3874 -3.2003 -4.1514 1.8874 -0.1125 1.3874 1.3874 0.3875 -1.1126 1.8874 -1.6126 3.3874 -3.2003 -4.1514 4.8874 -4.9604 4.3874 5.8874 -5.874 -4.8559 4.8874 6.3874 5.8874 -6.683 -5.6649 -6.5784 7.3874 2.1974 -0.4225 1.9701 1.2798 1.0774 0.4951 -0.1952 -1.6952 -1.0049 2.3624 2.3624 3.1974 -1.0299 -1.7202 1.6974 -3.0087 4.6974 3.7675 6.1974 -5.9388 -4.2895 4.5775 7.0074 -7.2494 -5.6001 7.3874 8.0074 7.3874 8 8 8 8 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 11 12 14 20 22 22 23 23 24 25 26 27 28 29 31 32 9 20 10 21 6 16 17 21 24 25 26 27 28 29 31 32 30 30 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB90000000000000000000000000000016000000034608000000000000001D000001F00180800000C3CE19E0E3FC692C80600AA0334675400820C0431B20018D8A03E7C988F76A2C4B19B9770286ED613DBE827B0C0A00E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)tetrahydropyran-3-yl]-3-(4-methoxyphenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,3<I>R</I>,6<I>S</I>)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-6-[2-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-methylol-tetrahydropyran-3-yl]-3-(4-methoxyphenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28FN5O4/c1-33-19-8-6-18(7-9-19)26-24(32)27-21-11-10-20(34-23(21)15-31)12-13-30-14-22(28-29-30)16-2-4-17(25)5-3-16/h2-9,14,20-21,23,31H,10-13,15H2,1H3,(H2,26,27,32)/t20-,21+,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VXZHVQNSNQLLRT-XJUOHMSHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.21253255 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28FN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)NC2CCC(OC2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.21253255 34 3 3 0 0 0 0 0 1 -1