70677119 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 9 9 9 9 9 9 8 8 8 8 8 7 7 7 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 2 3 4 5 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 29 28 28 28 29 29 29 16 39 19 21 30 47 30 17 18 37 15 19 38 20 21 42 16 17 31 18 32 33 34 35 36 20 40 41 22 23 25 24 43 26 28 27 44 27 45 46 30 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 15 13 17 16 31 2 1 16 7 18 15 32 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 6.6849 5.6849 4.6849 9.4539 9.0879 10.4539 0.4608 3.9529 3.0868 11.686 10.8199 2.7208 2.2208 3.9529 2.2208 1.4118 3.0298 1.7208 3.0868 3.0868 3.9529 4.8189 4.8189 5.6849 5.6849 6.551 6.551 5.6849 9.9539 10.8199 1.6684 1.3148 3.5962 3.3398 1.1144 1.7856 3.0852 1.6839 0 2.8748 2.4763 4.4898 4.282 5.6849 7.0879 7.0879 12.2229 9.1554 10.1554 9.1554 5.6268 4.2607 3.8947 1.8767 3.1554 6.6554 4.7607 6.2607 0.6166 3.1554 5.1554 2.1554 1.5677 1.5677 0.6166 3.6554 4.6554 6.1554 6.6554 7.6554 8.1554 6.1554 7.6554 6.6554 9.1554 4.7607 5.2607 2.4369 2.18 1.3155 2.1046 0.4877 0 0.115 3.4654 1.4618 5.238 4.5478 4.8454 7.9654 5.5354 7.9654 6.3454 5.0707 5 6 8 8 8 8 8 8 15 16 22 22 23 24 25 26 13 7 23 25 24 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39C0000000000000000000000000000160000000300000000000000000010000001F00100800000C3CE19816300882C00200880221D218008200002400000888818804C80A703280D5319461086296009889871888408E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[(3S,4S)-4-hydroxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[[(3<I>S</I>,4<I>S</I>)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-oxidanylidene-2-[[(3S,4S)-4-oxidanylpyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16F3N3O3.C2HF3O2/c15-14(16,17)9-3-1-2-8(4-9)13(23)19-7-12(22)20-10-5-18-6-11(10)21;3-2(4,5)1(6)7/h1-4,10-11,18,21H,5-7H2,(H,19,23)(H,20,22);(H,6,7)/t10-,11-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWQOEWBYMSTMTM-ACMTZBLWSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.10723962 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17F6N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(CN1)O)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](CN1)O)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.10723962 30 2 2 0 0 0 0 0 2 -1