(3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one

C23H26ClF2NO — CID 158577449

IUPAC(3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one
SMILESCC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2cccc(C(F)F)n2)CC1
InChIInChI=1S/C23H26ClF2NO/c1-2-15(14-22(28)18-10-12-19(24)13-11-18)16-6-8-17(9-7-16)20-4-3-5-21(27-20)23(25)26/h3-5,10-13,15-17,23H,2,6-9,14H2,1H3/t15-,16?,17?/m0/s1
InChIKeyQBPGNIOFKPURED-GTPINHCMSA-N
MW405.92 g/mol
LogP7.25
Rot. Bonds7

About (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one

(3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one (PubChem CID 158577449) has the molecular formula C23H26ClF2NO and a molecular weight of 405.92 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one
PubChem CID158577449
Molecular FormulaC23H26ClF2NO
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name(3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one
SMILESCC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2cccc(C(F)F)n2)CC1
InChIInChI=1S/C23H26ClF2NO/c1-2-15(14-22(28)18-10-12-19(24)13-11-18)16-6-8-17(9-7-16)20-4-3-5-21(27-20)23(25)26/h3-5,10-13,15-17,23H,2,6-9,14H2,1H3/t15-,16?,17?/m0/s1
InChIKeyQBPGNIOFKPURED-GTPINHCMSA-N
XLogP7.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.92
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-Chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
CID 6112225
1-(4-Chlorophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 615549
8-Quinolinone,6,7,8-tetrahydro-7-(phenylmethylene)-
CID 5470385
3-(2-Chlorophenyl)-1-(2-methyl-5,6,7,8-tetrahydro-3-quinolinyl)-2-propen-1-one
CID 5720071
(E)-1-(4-chlorophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one
CID 5788319
(E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 10687822
4-chloro-N-[(1R)-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]propyl]benzamide
CID 164616330
4-chloro-N-[(1R)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]propyl]benzamide
CID 164617715
2-(4-Chlorobenzoyl)-quinoline
CID 12495545
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)acetamide
CID 90113020
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 10969918
(E)-3-(2-Chloro-quinolin-3-yl)-1-(4-fluoro-phenyl)-propenone
CID 44271197

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one (CID 158577449) is (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one is CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2cccc(C(F)F)n2)CC1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one?
The InChIKey is QBPGNIOFKPURED-GTPINHCMSA-N. The full InChI is InChI=1S/C23H26ClF2NO/c1-2-15(14-22(28)18-10-12-19(24)13-11-18)16-6-8-17(9-7-16)20-4-3-5-21(27-20)23(25)26/h3-5,10-13,15-17,23H,2,6-9,14H2,1H3/t15-,16?,17?/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one?
(3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one has a molecular weight of 405.92 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-[4-[6-(difluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one is sourced from PubChem (CID 158577449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).