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

C29H30FN3O3 — CID 18780670

IUPAC1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one
SMILESCOc1ccccc1Cn1c(=O)n(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C29H30FN3O3/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
InChIKeySFSOAEOEVLBVMZ-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.59
Rot. Bonds8

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

1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one (PubChem CID 18780670) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one
PubChem CID18780670
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one
SMILESCOc1ccccc1Cn1c(=O)n(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C29H30FN3O3/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
InChIKeySFSOAEOEVLBVMZ-UHFFFAOYSA-N
XLogP4.59
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.59
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;hydrochloride
CID 18780669
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
(4-fluorophenyl)-[1-[2-(2-iodophenyl)ethyl]piperidin-4-yl]methanone
CID 11016205
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-phenyl-1H-pyrimidine-2,4-dione
CID 14892172

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?
The IUPAC name of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one (CID 18780670) is 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one?
The canonical SMILES for 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one is COc1ccccc1Cn1c(=O)n(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one?
The InChIKey is SFSOAEOEVLBVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/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.
What are the key properties of 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one?
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one has a molecular weight of 487.58 g/mol, XLogP of 4.59, 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 is sourced from PubChem (CID 18780670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).