1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)

C88H104Cl4N4O4 — CID 157106677

IUPAC1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)
SMILESCc1cc(C2CCC(C(C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/4C22H26ClNO/c4*1-15(13-22(25)19-7-9-21(23)10-8-19)17-3-5-18(6-4-17)20-11-12-24-16(2)14-20/h4*7-12,14-15,17-18H,3-6,13H2,1-2H3/t3*15-,17?,18?;/m110./s1
InChIKeyAGJNJDFLCUTHJF-RCUJJNSJSA-N
MW1423.64 g/mol
LogP24.91
Rot. Bonds20

About 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)

1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one) (PubChem CID 157106677) has the molecular formula C88H104Cl4N4O4 and a molecular weight of 1423.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one).

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)
PubChem CID157106677
Molecular FormulaC88H104Cl4N4O4
Molecular Weight1423.64 g/mol
Exact Mass1420.68
IUPAC Name1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)
SMILESCc1cc(C2CCC(C(C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/4C22H26ClNO/c4*1-15(13-22(25)19-7-9-21(23)10-8-19)17-3-5-18(6-4-17)20-11-12-24-16(2)14-20/h4*7-12,14-15,17-18H,3-6,13H2,1-2H3/t3*15-,17?,18?;/m110./s1
InChIKeyAGJNJDFLCUTHJF-RCUJJNSJSA-N
XLogP24.91
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.64
LogP ≤ 524.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Chlorobenzoyl)-1,7-bis(4-chlorophenyl)-3,5-di(pyridin-3-yl)heptane-1,7-dione
CID 334316
4-Chlorphenyl-(4-pyridyl)-keton
CID 129646742
4-Chlorophenyl-2-pyridyl ketone
CID 140304182
N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;methane
CID 157789497
[3-[5-(2-Tert-butyl-4-pyridinyl)-3-pyridinyl]-4-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]-(4-methylcyclohexyl)methanone;[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone
CID 158721479
1-[4-[[4-[1-[(4-Acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone
CID 158966076
[6-(2-Chlorophenyl)-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-(2-chlorophenyl)-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-(2-chlorophenyl)-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-(2-chlorophenyl)-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-(2-chlorophenyl)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone;[6-(2-chlorophenyl)-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-(2-chlorophenyl)-2-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 159231635
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(1,1-difluoroethyl)-3-fluorobenzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)
CID 160076699
N-[(1R)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;methane
CID 162203433
2,4-Dichlorphenyl-(4-pyridyl)-keton
CID 129646720
3-(4-Chlorophenyl)-1-phenyl-3-(2-pyridin-2-ylphenyl)propan-1-one
CID 135058585
[Mn(4-Bzpy)2(3-Cl-C6H4-NCN)2(H2O)2]
CID 168337165

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one) (CID 157106677) is 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one).
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one) is Cc1cc(C2CCC(C(C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.Cc1cc(C2CCC([C@H](C)CC(=O)c3ccc(Cl)cc3)CC2)ccn1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)?
The InChIKey is AGJNJDFLCUTHJF-RCUJJNSJSA-N. The full InChI is InChI=1S/4C22H26ClNO/c4*1-15(13-22(25)19-7-9-21(23)10-8-19)17-3-5-18(6-4-17)20-11-12-24-16(2)14-20/h4*7-12,14-15,17-18H,3-6,13H2,1-2H3/t3*15-,17?,18?;/m110./s1.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one)?
1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one) has a molecular weight of 1423.64 g/mol, XLogP of 24.91, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;(3S)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one;bis((3R)-1-(4-chlorophenyl)-3-[4-(2-methyl-4-pyridinyl)cyclohexyl]butan-1-one) is sourced from PubChem (CID 157106677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).