1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one

C30H32ClFN4O3 — CID 154948610

IUPAC1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C1CCCC(=O)N1c1ccc(Cl)c(F)c1)n2C1CCC(C)(O)CC1
InChIInChI=1S/C30H32ClFN4O3/c1-17-28(18(2)39-34-17)19-7-10-25-24(15-19)33-29(36(25)20-11-13-30(3,38)14-12-20)26-5-4-6-27(37)35(26)21-8-9-22(31)23(32)16-21/h7-10,15-16,20,26,38H,4-6,11-14H2,1-3H3
InChIKeyDQSFKLBQHXMPBX-UHFFFAOYSA-N
MW551.06 g/mol
LogP7.22
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one

1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one (PubChem CID 154948610) has the molecular formula C30H32ClFN4O3 and a molecular weight of 551.06 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one
PubChem CID154948610
Molecular FormulaC30H32ClFN4O3
Molecular Weight551.06 g/mol
Exact Mass550.21
IUPAC Name1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C1CCCC(=O)N1c1ccc(Cl)c(F)c1)n2C1CCC(C)(O)CC1
InChIInChI=1S/C30H32ClFN4O3/c1-17-28(18(2)39-34-17)19-7-10-25-24(15-19)33-29(36(25)20-11-13-30(3,38)14-12-20)26-5-4-6-27(37)35(26)21-8-9-22(31)23(32)16-21/h7-10,15-16,20,26,38H,4-6,11-14H2,1-3H3
InChIKeyDQSFKLBQHXMPBX-UHFFFAOYSA-N
XLogP7.22
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one with MolForge

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Related Compounds

1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 154948593
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457181
(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one
CID 134457535
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one
CID 171414195
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457832
(6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 171414140
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333
6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 154948398
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457368
6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one
CID 134459578
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 162058343

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one (CID 154948610) is 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc(C1CCCC(=O)N1c1ccc(Cl)c(F)c1)n2C1CCC(C)(O)CC1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one?
The InChIKey is DQSFKLBQHXMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O3/c1-17-28(18(2)39-34-17)19-7-10-25-24(15-19)33-29(36(25)20-11-13-30(3,38)14-12-20)26-5-4-6-27(37)35(26)21-8-9-22(31)23(32)16-21/h7-10,15-16,20,26,38H,4-6,11-14H2,1-3H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one?
1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one has a molecular weight of 551.06 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 154948610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).