11646823 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 17 9 9 9 8 7 7 7 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 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 22 22 24 24 25 25 27 26 23 23 23 19 23 9 10 11 11 12 26 27 12 13 14 15 16 20 28 29 30 17 31 18 32 33 34 35 19 36 19 37 21 22 24 25 26 38 27 39 40 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 3 1 2 1 1 1 2 1 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 8.6003 2.028 3.394 2.394 3.7601 3.7601 3.2601 7.199 4.5691 3.7601 2.9511 4.2601 5.5202 2.894 4.6261 2 2.894 4.6261 3.7601 4.8479 5.4356 6.0234 2.894 7.018 5.6167 7.6057 6.2045 5.3286 6.1098 5.7117 2.3571 5.163 1.8084 1.4103 2.1916 2.3571 5.163 7.2701 5.0001 5.9523 4.4046 -5.1612 -5.5272 -3.7952 -4.1612 -0.1612 1.3776 5.4227 0.4266 -1.1612 0.4266 1.3776 0.1176 -1.6612 -1.6612 0.1176 -2.6612 -2.6612 -3.1612 2.1866 2.9957 3.8047 -4.6612 3.7002 4.7182 4.5092 5.5272 -0.4721 -0.074 0.7072 -1.3512 -1.3512 0.7072 -0.074 -0.4721 -2.9712 -2.9712 3.1338 4.783 6.0936 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 10 10 14 15 17 18 22 22 24 25 9 11 11 12 26 27 12 14 15 17 18 19 19 24 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B21800400000000000000000000000001600000003C400000000000000001F000001F02000000000C0EC19F343FD6970C1400E0133667640882882D3137A009D8203E7E988C6E62C5BB9B9430286CC013C8E827B040000A00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-4-imidazolyl]ethynyl]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-4-[2-[2,5-dimethyl-1-[4-(trifluoromethyloxy)phenyl]imidazol-4-yl]ethynyl]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOHCTCOGYKAJLZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.0699242 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H13ClF3N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(N1C2=CC=C(C=C2)OC(F)(F)F)C)C#CC3=CC(=NC=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(N1C2=CC=C(C=C2)OC(F)(F)F)C)C#CC3=CC(=NC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.0699242 27 0 0 0 0 0 0 0 1 -1