cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C16H16F3N3O — CID 51137017

IUPACcyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)11-3-4-12-13(7-11)21-14(20-12)10-5-6-22(8-10)15(23)9-1-2-9/h3-4,7,9-10H,1-2,5-6,8H2,(H,20,21)/t10-/m0/s1
InChIKeyYIJIVHMYIJPFIL-JTQLQIEISA-N
MW323.32 g/mol
LogP3.31
Rot. Bonds2

About cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 51137017) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID51137017
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Namecyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)11-3-4-12-13(7-11)21-14(20-12)10-5-6-22(8-10)15(23)9-1-2-9/h3-4,7,9-10H,1-2,5-6,8H2,(H,20,21)/t10-/m0/s1
InChIKeyYIJIVHMYIJPFIL-JTQLQIEISA-N
XLogP3.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 75131750
cyclopentyl-[3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 134798256
[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid
CID 68552156
methyl 4-[3-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 134796420
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
cyclopentyl-[3-[4-(3H-imidazo[4,5-c]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 134797363
6-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 75615105
2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile
CID 51137025
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 55498022
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
2,2-dimethyl-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 1430418
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 51137017) is cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is YIJIVHMYIJPFIL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)11-3-4-12-13(7-11)21-14(20-12)10-5-6-22(8-10)15(23)9-1-2-9/h3-4,7,9-10H,1-2,5-6,8H2,(H,20,21)/t10-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 323.32 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51137017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).