1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride

C29H31ClFN3O3 — CID 18780669

IUPAC1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride
SMILESCOc1ccccc1Cn1c(=O)n(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21.Cl
InChIInChI=1S/C29H30FN3O3.ClH/c1-36-27-9-5-2-6-23(27)20-33-26-8-4-3-7-25(26)32(29(33)35)19-18-31-16-14-22(15-17-31)28(34)21-10-12-24(30)13-11-21;/h2-13,22H,14-20H2,1H3;1H
InChIKeyFOQZJJQOESAZES-UHFFFAOYSA-N
MW524.04 g/mol
LogP5.02
Rot. Bonds8

About 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride

1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride (PubChem CID 18780669) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride
PubChem CID18780669
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Name1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride
SMILESCOc1ccccc1Cn1c(=O)n(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21.Cl
InChIInChI=1S/C29H30FN3O3.ClH/c1-36-27-9-5-2-6-23(27)20-33-26-8-4-3-7-25(26)32(29(33)35)19-18-31-16-14-22(15-17-31)28(34)21-10-12-24(30)13-11-21;/h2-13,22H,14-20H2,1H3;1H
InChIKeyFOQZJJQOESAZES-UHFFFAOYSA-N
XLogP5.02
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one
CID 18780670
4-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzamide
CID 70256660
1-[(3,4-dichlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 18780682
1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 18780663
3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
CID 18780694
(4-fluorophenyl)-[1-[2-(2-methoxyanilino)ethyl]piperidin-4-yl]methanone
CID 19690037
(4-fluorophenyl)-[1-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methanone
CID 57279931
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
CID 57162230
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride
CID 139758751
(4-fluorophenyl)-[1-[2-(2-iodophenyl)ethyl]piperidin-4-yl]methanone
CID 11016205

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride?
The IUPAC name of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride (CID 18780669) is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride?
The canonical SMILES for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride is COc1ccccc1Cn1c(=O)n(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21.Cl.
What is the InChIKey of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride?
The InChIKey is FOQZJJQOESAZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3.ClH/c1-36-27-9-5-2-6-23(27)20-33-26-8-4-3-7-25(26)32(29(33)35)19-18-31-16-14-22(15-17-31)28(34)21-10-12-24(30)13-11-21;/h2-13,22H,14-20H2,1H3;1H.
What are the key properties of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride?
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride has a molecular weight of 524.04 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 18780669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).