[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone

C18H22F3N3O2 — CID 124726708

IUPAC[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CC[C@H](O)C3(C)C)ccc21
InChIInChI=1S/C18H22F3N3O2/c1-10(2)24-13-6-5-11(9-12(13)22-16(24)18(19,20)21)15(26)23-8-7-14(25)17(23,3)4/h5-6,9-10,14,25H,7-8H2,1-4H3/t14-/m0/s1
InChIKeyCIVOQLILUGRIGY-AWEZNQCLSA-N
MW369.39 g/mol
LogP3.62
Rot. Bonds2

About [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone

[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone (PubChem CID 124726708) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
PubChem CID124726708
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CC[C@H](O)C3(C)C)ccc21
InChIInChI=1S/C18H22F3N3O2/c1-10(2)24-13-6-5-11(9-12(13)22-16(24)18(19,20)21)15(26)23-8-7-14(25)17(23,3)4/h5-6,9-10,14,25H,7-8H2,1-4H3/t14-/m0/s1
InChIKeyCIVOQLILUGRIGY-AWEZNQCLSA-N
XLogP3.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366163
[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 119644305
[3-(1-aminoethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 119592842
[(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-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
N-piperidin-3-yl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119424364
2-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]-2,7-diazaspiro[4.4]nonan-8-one
CID 139006022
N-(1-amino-2-cyclopropylpropan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119572382
N-piperidin-4-yl-1-propan-2-yl-N-propyl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119823146
2-cyclopropyl-1-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322840
N-[2-(aminomethyl)cyclohexyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119609318

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone?
The IUPAC name of [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone (CID 124726708) is [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone is CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CC[C@H](O)C3(C)C)ccc21.
What is the InChIKey of [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone?
The InChIKey is CIVOQLILUGRIGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-10(2)24-13-6-5-11(9-12(13)22-16(24)18(19,20)21)15(26)23-8-7-14(25)17(23,3)4/h5-6,9-10,14,25H,7-8H2,1-4H3/t14-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone?
[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone has a molecular weight of 369.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 124726708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).