(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C17H18F3N3O3 — CID 119366163

IUPAC(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCC[C@H]3C(=O)O)ccc21
InChIInChI=1S/C17H18F3N3O3/c1-9(2)23-12-6-5-10(8-11(12)21-16(23)17(18,19)20)14(24)22-7-3-4-13(22)15(25)26/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,25,26)/t13-/m0/s1
InChIKeyVAQVTTGPFPDZQV-ZDUSSCGKSA-N
MW369.34 g/mol
LogP3.33
Rot. Bonds3

About (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119366163) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119366163
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCC[C@H]3C(=O)O)ccc21
InChIInChI=1S/C17H18F3N3O3/c1-9(2)23-12-6-5-10(8-11(12)21-16(23)17(18,19)20)14(24)22-7-3-4-13(22)15(25)26/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,25,26)/t13-/m0/s1
InChIKeyVAQVTTGPFPDZQV-ZDUSSCGKSA-N
XLogP3.33
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 119592842
[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 124726708
[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 119644305
N-cyclohexyl-N-methyl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 58646263
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride
CID 120659671
N-piperidin-3-yl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119424364
N-(1-amino-2-cyclopropylpropan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119572382
2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 119198889
N-[2-(aminomethyl)cyclohexyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119609318
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 119366163) is (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCC[C@H]3C(=O)O)ccc21.
What is the InChIKey of (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VAQVTTGPFPDZQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-9(2)23-12-6-5-10(8-11(12)21-16(23)17(18,19)20)14(24)22-7-3-4-13(22)15(25)26/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119366163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).