1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one

C38H41F2N3O — CID 166163697

IUPAC1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
SMILESO=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C38H41F2N3O/c39-32-19-15-30(16-20-32)35(31-17-21-33(40)22-18-31)12-8-25-41-27-23-34(24-28-41)43-37-14-5-4-13-36(37)42(38(43)44)26-7-6-11-29-9-2-1-3-10-29/h1-5,9-10,13-22,34-35H,6-8,11-12,23-28H2
InChIKeyAYTVZUACRNUODV-UHFFFAOYSA-N
MW593.76 g/mol
LogP8.35
Rot. Bonds12

About 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one

1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one (PubChem CID 166163697) has the molecular formula C38H41F2N3O and a molecular weight of 593.76 g/mol. Its IUPAC name is 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
PubChem CID166163697
Molecular FormulaC38H41F2N3O
Molecular Weight593.76 g/mol
Exact Mass593.32
IUPAC Name1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
SMILESO=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C38H41F2N3O/c39-32-19-15-30(16-20-32)35(31-17-21-33(40)22-18-31)12-8-25-41-27-23-34(24-28-41)43-37-14-5-4-13-36(37)42(38(43)44)26-7-6-11-29-9-2-1-3-10-29/h1-5,9-10,13-22,34-35H,6-8,11-12,23-28H2
InChIKeyAYTVZUACRNUODV-UHFFFAOYSA-N
XLogP8.35
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pimozide
CID 16362
Oxatomide
CID 4615
1-(1-(4,4-Bis(4-fluorophenyl)butyl)-4-piperidinyl)-5-chloro-1,3-dihydro-2H-benzimidazol-2-one
CID 65449
Orphine
CID 21262767
Benzimidazolone scaffold, 8b
CID 42618254
Benzimidazolone scaffold, 8e
CID 42618257
Benzimidazolone scaffold, 8f
CID 42618258
6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 25110764
5-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 25110765
1,3-Bis-(2-fluoro-benzyl)-1,3-dihydro-benzoimidazol-2-one
CID 1077054
Fluorphine
CID 145964378
1,3-Dihydro-1-[1-(phenylmethyl)-4-piperidinyl]-2H-benzimidazol-2-one
CID 416359

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The IUPAC name of 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one (CID 166163697) is 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one is O=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The InChIKey is AYTVZUACRNUODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N3O/c39-32-19-15-30(16-20-32)35(31-17-21-33(40)22-18-31)12-8-25-41-27-23-34(24-28-41)43-37-14-5-4-13-36(37)42(38(43)44)26-7-6-11-29-9-2-1-3-10-29/h1-5,9-10,13-22,34-35H,6-8,11-12,23-28H2.
What are the key properties of 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one has a molecular weight of 593.76 g/mol, XLogP of 8.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one is sourced from PubChem (CID 166163697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).