1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one

C24H29F3N4O — CID 59144857

IUPAC1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C24H29F3N4O/c1-2-30-21-10-3-4-11-22(21)31(23(30)32)13-6-5-12-28-14-16-29(17-15-28)20-9-7-8-19(18-20)24(25,26)27/h3-4,7-11,18H,2,5-6,12-17H2,1H3
InChIKeyINHPXEZITYXYMO-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.44
Rot. Bonds7

About 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one

1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one (PubChem CID 59144857) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
PubChem CID59144857
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C24H29F3N4O/c1-2-30-21-10-3-4-11-22(21)31(23(30)32)13-6-5-12-28-14-16-29(17-15-28)20-9-7-8-19(18-20)24(25,26)27/h3-4,7-11,18H,2,5-6,12-17H2,1H3
InChIKeyINHPXEZITYXYMO-UHFFFAOYSA-N
XLogP4.44
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one (CID 59144857) is 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one is CCn1c(=O)n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one?
The InChIKey is INHPXEZITYXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-2-30-21-10-3-4-11-22(21)31(23(30)32)13-6-5-12-28-14-16-29(17-15-28)20-9-7-8-19(18-20)24(25,26)27/h3-4,7-11,18H,2,5-6,12-17H2,1H3.
What are the key properties of 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one?
1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one has a molecular weight of 446.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one is sourced from PubChem (CID 59144857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).