2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone

C21H19ClF3N3O — CID 42691463

IUPAC2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H19ClF3N3O/c22-16-4-1-14(2-5-16)11-20(29)27-9-7-17(8-10-27)28-13-26-18-12-15(21(23,24)25)3-6-19(18)28/h1-6,12-13,17H,7-11H2
InChIKeyAMXXVJAFNHCAOR-UHFFFAOYSA-N
MW421.85 g/mol
LogP5.11
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 42691463) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
PubChem CID42691463
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H19ClF3N3O/c22-16-4-1-14(2-5-16)11-20(29)27-9-7-17(8-10-27)28-13-26-18-12-15(21(23,24)25)3-6-19(18)28/h1-6,12-13,17H,7-11H2
InChIKeyAMXXVJAFNHCAOR-UHFFFAOYSA-N
XLogP5.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone (CID 42691463) is 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is AMXXVJAFNHCAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c22-16-4-1-14(2-5-16)11-20(29)27-9-7-17(8-10-27)28-13-26-18-12-15(21(23,24)25)3-6-19(18)28/h1-6,12-13,17H,7-11H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 421.85 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 42691463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).