[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

C25H21F3N4O2S — CID 118127394

IUPAC[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H21F3N4O2S/c1-13-9-20(23-30-18-8-7-17(34-3)11-19(18)31-23)32(12-13)24(33)21-22(35-14(2)29-21)15-5-4-6-16(10-15)25(26,27)28/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,30,31)/t20-/m0/s1
InChIKeyQCRDPLYRZJGEIH-FQEVSTJZSA-N
MW498.53 g/mol
LogP6.17
Rot. Bonds4

About [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 118127394) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
PubChem CID118127394
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H21F3N4O2S/c1-13-9-20(23-30-18-8-7-17(34-3)11-19(18)31-23)32(12-13)24(33)21-22(35-14(2)29-21)15-5-4-6-16(10-15)25(26,27)28/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,30,31)/t20-/m0/s1
InChIKeyQCRDPLYRZJGEIH-FQEVSTJZSA-N
XLogP6.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 118127394) is [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is QCRDPLYRZJGEIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-13-9-20(23-30-18-8-7-17(34-3)11-19(18)31-23)32(12-13)24(33)21-22(35-14(2)29-21)15-5-4-6-16(10-15)25(26,27)28/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,30,31)/t20-/m0/s1.
What are the key properties of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 498.53 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).