1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one

C28H27ClFN3O2 — CID 139758784

IUPAC1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one
SMILESCc1cccc2c1n(CCN1CCC(C(=O)c3ccc(F)cc3)CC1)c(=O)n2-c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClFN3O2/c1-19-3-2-4-25-26(19)32(28(35)33(25)24-11-7-22(29)8-12-24)18-17-31-15-13-21(14-16-31)27(34)20-5-9-23(30)10-6-20/h2-12,21H,13-18H2,1H3
InChIKeyCRTQCPKEAMCIMT-UHFFFAOYSA-N
MW491.99 g/mol
LogP5.49
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one

1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one (PubChem CID 139758784) has the molecular formula C28H27ClFN3O2 and a molecular weight of 491.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one
PubChem CID139758784
Molecular FormulaC28H27ClFN3O2
Molecular Weight491.99 g/mol
Exact Mass491.18
IUPAC Name1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one
SMILESCc1cccc2c1n(CCN1CCC(C(=O)c3ccc(F)cc3)CC1)c(=O)n2-c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClFN3O2/c1-19-3-2-4-25-26(19)32(28(35)33(25)24-11-7-22(29)8-12-24)18-17-31-15-13-21(14-16-31)27(34)20-5-9-23(30)10-6-20/h2-12,21H,13-18H2,1H3
InChIKeyCRTQCPKEAMCIMT-UHFFFAOYSA-N
XLogP5.49
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one
CID 139758792
4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride
CID 139758759
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride
CID 139758751
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride
CID 139758753
1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 18780663
5-chloro-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-benzimidazol-2-one
CID 21424815
4-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzamide
CID 70256660
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
1-[(3,4-dichlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 18780682
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one
CID 18780670
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride
CID 18780669
3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
CID 18780694

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one (CID 139758784) is 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one is Cc1cccc2c1n(CCN1CCC(C(=O)c3ccc(F)cc3)CC1)c(=O)n2-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one?
The InChIKey is CRTQCPKEAMCIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O2/c1-19-3-2-4-25-26(19)32(28(35)33(25)24-11-7-22(29)8-12-24)18-17-31-15-13-21(14-16-31)27(34)20-5-9-23(30)10-6-20/h2-12,21H,13-18H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one?
1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one has a molecular weight of 491.99 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one is sourced from PubChem (CID 139758784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).