1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone

C111H114Cl3F9N14O10 — CID 160873690

IUPAC1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone
SMILESCC(C)n1nc(OCC(F)(F)F)cc1C(=O)Cc1ccc(C2O[C@@H]3CN[C@H]2C3)cc1.CC1CCc2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C1.CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1.O=C(Cc1ccc(C2CCNC2)cc1)c1ccc(Cl)cn1.O=C(Cc1ccc(C2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(Cl)cc1.O=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H24F3N3O3.C20H21F3N2O2.C19H18ClNO2.C18H17F3N2O.C17H17ClN2O.C16H17ClN4O/c1-12(2)27-17(9-19(26-27)29-11-21(22,23)24)18(28)7-13-3-5-14(6-4-13)20-16-8-15(30-20)10-25-16;1-2-27-16-7-5-6-15(13-16)24-19(26)14-8-9-18(25-10-3-4-11-25)17(12-14)20(21,22)23;20-15-7-5-13(6-8-15)18(22)9-12-1-3-14(4-2-12)19-17-10-16(23-19)11-21-17;1-11-2-3-13-9-15(5-4-12(13)8-11)23-17(24)14-6-7-22-16(10-14)18(19,20)21;18-15-5-6-16(20-11-15)17(21)9-12-1-3-13(4-2-12)14-7-8-19-10-14;17-13-3-6-15(19-10-13)21-16(22)20-14-4-1-11(2-5-14)12-7-8-18-9-12/h3-6,9,12,15-16,20,25H,7-8,10-11H2,1-2H3;5-9,12-13H,2-4,10-11H2,1H3,(H,24,26);1-8,16-17,19,21H,9-11H2;4-7,9-11H,2-3,8H2,1H3,(H,23,24);1-6,11,14,19H,7-10H2;1-6,10,12,18H,7-9H2,(H2,19,20,21,22)/t15-,16-,20?;;16-,17-,19?;;;/m0.0.../s1
InChIKeySMCFPHCKULHWHH-NRISQJHDSA-N
MW2081.56 g/mol
LogP23.33
Rot. Bonds25

About 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone

1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone (PubChem CID 160873690) has the molecular formula C111H114Cl3F9N14O10 and a molecular weight of 2081.56 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone
PubChem CID160873690
Molecular FormulaC111H114Cl3F9N14O10
Molecular Weight2081.56 g/mol
Exact Mass2078.78
IUPAC Name1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone
SMILESCC(C)n1nc(OCC(F)(F)F)cc1C(=O)Cc1ccc(C2O[C@@H]3CN[C@H]2C3)cc1.CC1CCc2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C1.CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1.O=C(Cc1ccc(C2CCNC2)cc1)c1ccc(Cl)cn1.O=C(Cc1ccc(C2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(Cl)cc1.O=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H24F3N3O3.C20H21F3N2O2.C19H18ClNO2.C18H17F3N2O.C17H17ClN2O.C16H17ClN4O/c1-12(2)27-17(9-19(26-27)29-11-21(22,23)24)18(28)7-13-3-5-14(6-4-13)20-16-8-15(30-20)10-25-16;1-2-27-16-7-5-6-15(13-16)24-19(26)14-8-9-18(25-10-3-4-11-25)17(12-14)20(21,22)23;20-15-7-5-13(6-8-15)18(22)9-12-1-3-14(4-2-12)19-17-10-16(23-19)11-21-17;1-11-2-3-13-9-15(5-4-12(13)8-11)23-17(24)14-6-7-22-16(10-14)18(19,20)21;18-15-5-6-16(20-11-15)17(21)9-12-1-3-13(4-2-12)14-7-8-19-10-14;17-13-3-6-15(19-10-13)21-16(22)20-14-4-1-11(2-5-14)12-7-8-18-9-12/h3-6,9,12,15-16,20,25H,7-8,10-11H2,1-2H3;5-9,12-13H,2-4,10-11H2,1H3,(H,24,26);1-8,16-17,19,21H,9-11H2;4-7,9-11H,2-3,8H2,1H3,(H,23,24);1-6,11,14,19H,7-10H2;1-6,10,12,18H,7-9H2,(H2,19,20,21,22)/t15-,16-,20?;;16-,17-,19?;;;/m0.0.../s1
InChIKeySMCFPHCKULHWHH-NRISQJHDSA-N
XLogP23.33
TPSA295.31 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002081.56
LogP ≤ 523.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)propan-2-one;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone
CID 157534622
2-(4-Chloro-3-methylphenyl)-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[3-methyl-4-(2-methylpyrrol-1-yl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;methane;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone;1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-(3-methylphenyl)ethanone
CID 157781804
6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]-N-[4-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;bis(2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone);N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;bis(6-[2-(2,6-dimethylanilino)imidazol-1-yl]-N-[4-(2-methoxyethoxy)phenyl]pyrimidin-4-amine);3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 157992411
2-(4-Chloro-3-methylphenyl)-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone;1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-(3-methylphenyl)ethanone
CID 158143124
4-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-naphthalen-2-yl-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-(2-phenoxyethyl)-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-3-carboxamide
CID 158338543
2-[[7-[4-[[acetyl(ethyl)amino]methyl]phenyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[5-(1,1-difluoroethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;N-methyl-N-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]acetamide;(4R)-4-[(1R)-1-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(6-morpholin-4-yl-3-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 159977829
CID 160363961
CID 160363961
4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N,N-dimethyl-4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(4-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methylphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 160749355
1-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylmorpholin-4-yl)ethoxy]naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 161069176
2-[[7-[4-[[acetyl(ethyl)amino]methyl]phenyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;N-methyl-N-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]acetamide;(4R)-4-[(1R)-1-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(6-morpholin-4-yl-3-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 161891679
2-(4-Chloro-3-methylphenyl)-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[3-methyl-4-(2-methylpyrrol-1-yl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone;1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-(3-methylphenyl)ethanone
CID 162142838
CID 164952644
CID 164952644

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone (CID 160873690) is 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone is CC(C)n1nc(OCC(F)(F)F)cc1C(=O)Cc1ccc(C2O[C@@H]3CN[C@H]2C3)cc1.CC1CCc2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C1.CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1.O=C(Cc1ccc(C2CCNC2)cc1)c1ccc(Cl)cn1.O=C(Cc1ccc(C2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(Cl)cc1.O=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone?
The InChIKey is SMCFPHCKULHWHH-NRISQJHDSA-N. The full InChI is InChI=1S/C21H24F3N3O3.C20H21F3N2O2.C19H18ClNO2.C18H17F3N2O.C17H17ClN2O.C16H17ClN4O/c1-12(2)27-17(9-19(26-27)29-11-21(22,23)24)18(28)7-13-3-5-14(6-4-13)20-16-8-15(30-20)10-25-16;1-2-27-16-7-5-6-15(13-16)24-19(26)14-8-9-18(25-10-3-4-11-25)17(12-14)20(21,22)23;20-15-7-5-13(6-8-15)18(22)9-12-1-3-14(4-2-12)19-17-10-16(23-19)11-21-17;1-11-2-3-13-9-15(5-4-12(13)8-11)23-17(24)14-6-7-22-16(10-14)18(19,20)21;18-15-5-6-16(20-11-15)17(21)9-12-1-3-13(4-2-12)14-7-8-19-10-14;17-13-3-6-15(19-10-13)21-16(22)20-14-4-1-11(2-5-14)12-7-8-18-9-12/h3-6,9,12,15-16,20,25H,7-8,10-11H2,1-2H3;5-9,12-13H,2-4,10-11H2,1H3,(H,24,26);1-8,16-17,19,21H,9-11H2;4-7,9-11H,2-3,8H2,1H3,(H,23,24);1-6,11,14,19H,7-10H2;1-6,10,12,18H,7-9H2,(H2,19,20,21,22)/t15-,16-,20?;;16-,17-,19?;;;/m0.0.../s1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone?
1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone has a molecular weight of 2081.56 g/mol, XLogP of 23.33, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]ethanone;1-(5-chloro-2-pyridinyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone;1-(5-chloro-2-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea;N-(3-ethoxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyridine-4-carboxamide;2-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]ethanone is sourced from PubChem (CID 160873690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).