2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile

C22H19F3N4O2 — CID 155248448

IUPAC2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=O)n2C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)16-6-4-14(5-7-16)12-19(30)28-10-8-17(9-11-28)29-18-3-1-2-15(13-26)20(18)27-21(29)31/h1-7,17H,8-12H2,(H,27,31)
InChIKeyCNVCEVOHKFXXJK-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.63
Rot. Bonds3

About 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile

2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile (PubChem CID 155248448) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile
PubChem CID155248448
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=O)n2C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)16-6-4-14(5-7-16)12-19(30)28-10-8-17(9-11-28)29-18-3-1-2-15(13-26)20(18)27-21(29)31/h1-7,17H,8-12H2,(H,27,31)
InChIKeyCNVCEVOHKFXXJK-UHFFFAOYSA-N
XLogP3.63
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
5-(4-methylphenyl)-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 155248363
1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidin-2-one
CID 155234103
4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 155234011
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
2-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]benzonitrile
CID 51245670
3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 119104615
4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 69314248
7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one
CID 155248502
4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 155234320
7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 155233997
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile (CID 155248448) is 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile is N#Cc1cccc2c1[nH]c(=O)n2C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile?
The InChIKey is CNVCEVOHKFXXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-22(24,25)16-6-4-14(5-7-16)12-19(30)28-10-8-17(9-11-28)29-18-3-1-2-15(13-26)20(18)27-21(29)31/h1-7,17H,8-12H2,(H,27,31).
What are the key properties of 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile?
2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile has a molecular weight of 428.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 155248448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).