3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

C15H15F3N6S — CID 129195086

IUPAC3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(N2CCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)S2)C1
InChIInChI=1S/C15H15F3N6S/c16-15(17,18)14-20-12-2-1-10(7-13(12)21-14)23-5-6-24(25-23)11-3-4-22(8-11)9-19/h1-2,7,11H,3-6,8H2,(H,20,21)
InChIKeyQYIVDKBVMXUHFZ-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.82
Rot. Bonds2

About 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 129195086) has the molecular formula C15H15F3N6S and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
PubChem CID129195086
Molecular FormulaC15H15F3N6S
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(N2CCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)S2)C1
InChIInChI=1S/C15H15F3N6S/c16-15(17,18)14-20-12-2-1-10(7-13(12)21-14)23-5-6-24(25-23)11-3-4-22(8-11)9-19/h1-2,7,11H,3-6,8H2,(H,20,21)
InChIKeyQYIVDKBVMXUHFZ-UHFFFAOYSA-N
XLogP2.82
TPSA62.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazo[4,5-b]pyridine
CID 162615527
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride
CID 6431732
2-(trifluoromethyl)-3H-benzimidazol-5-amine chloride
CID 53347635
6-[4-propan-2-yl-2-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethyl)-1H-benzimidazole
CID 91205175
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole
CID 169354176
[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741065
N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 91841146
1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 74245518

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (CID 129195086) is 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(N2CCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)S2)C1.
What is the InChIKey of 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is QYIVDKBVMXUHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6S/c16-15(17,18)14-20-12-2-1-10(7-13(12)21-14)23-5-6-24(25-23)11-3-4-22(8-11)9-19/h1-2,7,11H,3-6,8H2,(H,20,21).
What are the key properties of 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 368.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129195086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).