2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride

C21H20Cl2F3N3O — CID 170912582

IUPAC2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CCl)N1CCC(n2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc32)CC1
InChIInChI=1S/C21H19ClF3N3O.ClH/c22-13-19(29)27-11-9-16(10-12-27)28-18-4-2-1-3-17(18)26-20(28)14-5-7-15(8-6-14)21(23,24)25;/h1-8,16H,9-13H2;1H
InChIKeyDYDCLDAFTMCFAF-UHFFFAOYSA-N
MW458.31 g/mol
LogP5.55
Rot. Bonds3

About 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride

2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride (PubChem CID 170912582) has the molecular formula C21H20Cl2F3N3O and a molecular weight of 458.31 g/mol. Its IUPAC name is 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride
PubChem CID170912582
Molecular FormulaC21H20Cl2F3N3O
Molecular Weight458.31 g/mol
Exact Mass457.09
IUPAC Name2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CCl)N1CCC(n2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc32)CC1
InChIInChI=1S/C21H19ClF3N3O.ClH/c22-13-19(29)27-11-9-16(10-12-27)28-18-4-2-1-3-17(18)26-20(28)14-5-7-15(8-6-14)21(23,24)25;/h1-8,16H,9-13H2;1H
InChIKeyDYDCLDAFTMCFAF-UHFFFAOYSA-N
XLogP5.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 42164804
1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one
CID 42431560
2-amino-2-methyl-N-[1-oxo-5-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]propanamide;hydrochloride
CID 21222234
1-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 46081187
1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 42483350
1-(4-methylpiperidin-1-yl)-2-(2-phenylbenzimidazol-1-yl)ethanone
CID 17000581
(3S)-1-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
CID 92767945
1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane
CID 142073991
N,2-dicyclohexyl-2-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazol-1-yl]acetamide
CID 68693949
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetonitrile
CID 39151520
2-chloro-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]acetamide;hydrochloride
CID 146089283

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride (CID 170912582) is 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride is Cl.O=C(CCl)N1CCC(n2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc32)CC1.
What is the InChIKey of 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is DYDCLDAFTMCFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O.ClH/c22-13-19(29)27-11-9-16(10-12-27)28-18-4-2-1-3-17(18)26-20(28)14-5-7-15(8-6-14)21(23,24)25;/h1-8,16H,9-13H2;1H.
What are the key properties of 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride?
2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 458.31 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 170912582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).