(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C14H13F3N4O2 — CID 120963572

IUPAC(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)9-5-21(4-8(9)12(18)22)13(23)7-1-2-10-11(3-7)20-6-19-10/h1-3,6,8-9H,4-5H2,(H2,18,22)(H,19,20)/t8-,9-/m1/s1
InChIKeyYCJLZCCYSIGPRR-RKDXNWHRSA-N
MW326.28 g/mol
LogP1.30
Rot. Bonds2

About (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963572) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963572
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)9-5-21(4-8(9)12(18)22)13(23)7-1-2-10-11(3-7)20-6-19-10/h1-3,6,8-9H,4-5H2,(H2,18,22)(H,19,20)/t8-,9-/m1/s1
InChIKeyYCJLZCCYSIGPRR-RKDXNWHRSA-N
XLogP1.30
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 136588239
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
3H-benzimidazol-5-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605111
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963584
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949503
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63007156
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 43582965

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963572) is (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is YCJLZCCYSIGPRR-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-14(16,17)9-5-21(4-8(9)12(18)22)13(23)7-1-2-10-11(3-7)20-6-19-10/h1-3,6,8-9H,4-5H2,(H2,18,22)(H,19,20)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 326.28 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).