3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one

C91H65Cl3F22N4O5 — CID 123947560

IUPAC3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one
SMILESCC(F)(F)COc1cc(F)cc(C(CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2ccc(Cl)cn2)c1.Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C31H23ClF7NO2.C30H21ClF8N2O2.C30H21ClF7NO/c1-29(35,36)18-42-24-13-21(12-23(33)14-24)30(15-19-5-3-2-4-6-19,28-10-8-22(32)17-40-28)16-27(41)20-7-9-26(34)25(11-20)31(37,38)39;1-17-7-8-19(11-24(17)29(35,36)37)26(42)41-28(15-18-5-3-2-4-6-18,25-10-9-21(31)16-40-25)20-12-22(32)14-23(13-20)43-30(38,39)27(33)34;1-18-7-9-21(14-23(18)29(33,34)35)28(15-19-5-3-2-4-6-19,27-12-10-22(31)17-39-27)16-26(40)20-8-11-25(32)24(13-20)30(36,37)38/h2-14,17H,15-16,18H2,1H3;2-14,16,27H,15H2,1H3,(H,41,42);2-14,17H,15-16H2,1H3/t;28-;/m.1./s1
InChIKeyLITWLGKBPOPUSR-JHXCWVCASA-N
MW1818.86 g/mol
LogP26.24
Rot. Bonds26

About 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one

3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one (PubChem CID 123947560) has the molecular formula C91H65Cl3F22N4O5 and a molecular weight of 1818.86 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one
PubChem CID123947560
Molecular FormulaC91H65Cl3F22N4O5
Molecular Weight1818.86 g/mol
Exact Mass1816.37
IUPAC Name3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one
SMILESCC(F)(F)COc1cc(F)cc(C(CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2ccc(Cl)cn2)c1.Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C31H23ClF7NO2.C30H21ClF8N2O2.C30H21ClF7NO/c1-29(35,36)18-42-24-13-21(12-23(33)14-24)30(15-19-5-3-2-4-6-19,28-10-8-22(32)17-40-28)16-27(41)20-7-9-26(34)25(11-20)31(37,38)39;1-17-7-8-19(11-24(17)29(35,36)37)26(42)41-28(15-18-5-3-2-4-6-18,25-10-9-21(31)16-40-25)20-12-22(32)14-23(13-20)43-30(38,39)27(33)34;1-18-7-9-21(14-23(18)29(33,34)35)28(15-19-5-3-2-4-6-19,27-12-10-22(31)17-39-27)16-26(40)20-8-11-25(32)24(13-20)30(36,37)38/h2-14,17H,15-16,18H2,1H3;2-14,16,27H,15H2,1H3,(H,41,42);2-14,17H,15-16H2,1H3/t;28-;/m.1./s1
InChIKeyLITWLGKBPOPUSR-JHXCWVCASA-N
XLogP26.24
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001818.86
LogP ≤ 526.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one with MolForge

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Related Compounds

N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58921211
N-[(1R)-1-(5-chloropyridin-2-yl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58919917
N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58919918
3-[4-[(2S)-2-(5-chloropyridin-2-yl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 58919945
5-[4-[(2S)-2-(5-chloropyridin-2-yl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]pentanoic acid
CID 58919963
(S)-2-(3-(1-(5-chloropyridin-2-yl)-1-(4-fluoro-3-(trifluoromethyl)benzamido)-2-phenylethyl)-5-fluorophenoxy)acetic acid
CID 58920021
ethyl 6-[4-[(2S)-2-(5-chloropyridin-2-yl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate
CID 58920061
N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920067
N-[(1S)-2-(2-bromophenyl)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920072
N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
CID 58920129
N-[1-(5-chloropyridin-2-yl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920164
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920170

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one (CID 123947560) is 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one is CC(F)(F)COc1cc(F)cc(C(CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2ccc(Cl)cn2)c1.Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2ccc(Cl)cn2)cc1C(F)(F)F.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one?
The InChIKey is LITWLGKBPOPUSR-JHXCWVCASA-N. The full InChI is InChI=1S/C31H23ClF7NO2.C30H21ClF8N2O2.C30H21ClF7NO/c1-29(35,36)18-42-24-13-21(12-23(33)14-24)30(15-19-5-3-2-4-6-19,28-10-8-22(32)17-40-28)16-27(41)20-7-9-26(34)25(11-20)31(37,38)39;1-17-7-8-19(11-24(17)29(35,36)37)26(42)41-28(15-18-5-3-2-4-6-18,25-10-9-21(31)16-40-25)20-12-22(32)14-23(13-20)43-30(38,39)27(33)34;1-18-7-9-21(14-23(18)29(33,34)35)28(15-19-5-3-2-4-6-19,27-12-10-22(31)17-39-27)16-26(40)20-8-11-25(32)24(13-20)30(36,37)38/h2-14,17H,15-16,18H2,1H3;2-14,16,27H,15H2,1H3,(H,41,42);2-14,17H,15-16H2,1H3/t;28-;/m.1./s1.
What are the key properties of 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one?
3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one has a molecular weight of 1818.86 g/mol, XLogP of 26.24, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-3-[3-(2,2-difluoropropoxy)-5-fluorophenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one is sourced from PubChem (CID 123947560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).