3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one

C30H21ClF7NO — CID 123947561

IUPAC3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one
SMILESCc1ccc(C(CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C30H21ClF7NO/c1-18-7-9-21(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,15-16H2,1H3
InChIKeyKBHSZUBVTYFRLX-UHFFFAOYSA-N
MW579.94 g/mol
LogP9.02
Rot. Bonds7

About 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)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one (PubChem CID 123947561) has the molecular formula C30H21ClF7NO and a molecular weight of 579.94 g/mol. Its IUPAC name is 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)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one
PubChem CID123947561
Molecular FormulaC30H21ClF7NO
Molecular Weight579.94 g/mol
Exact Mass579.12
IUPAC Name3-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one
SMILESCc1ccc(C(CC(=O)c2ccc(F)c(C(F)(F)F)c2)(Cc2ccccc2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C30H21ClF7NO/c1-18-7-9-21(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,15-16H2,1H3
InChIKeyKBHSZUBVTYFRLX-UHFFFAOYSA-N
XLogP9.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.94
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920287
N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide
CID 89360564
N-[1-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58921299
1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934315
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58920411
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920855
N-[1-[2-chloro-5-(1,1-difluoroethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[1-(3,5-dichlorophenyl)-1-(5-methyl-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[1-(3,5-difluorophenyl)-1-(5-methyl-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 157366799
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58920213
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58921621
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
CID 58921665
1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
CID 162604508

Frequently Asked Questions

What is the IUPAC name of 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)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one (CID 123947561) is 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)-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)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one is 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)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one?
The InChIKey is KBHSZUBVTYFRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF7NO/c1-18-7-9-21(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,15-16H2,1H3.
What are the key properties of 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)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one has a molecular weight of 579.94 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 123947561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).