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

C25H20ClF3N4OS — CID 118126998

IUPAC[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESC=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H20ClF3N4OS/c1-12-9-19(23-31-18-8-7-17(26)13(2)20(18)32-23)33(11-12)24(34)21-22(35-14(3)30-21)15-5-4-6-16(10-15)25(27,28)29/h4-8,10,19H,1,9,11H2,2-3H3,(H,31,32)/t19-/m0/s1
InChIKeyPTZUKCQLHNBFEQ-IBGZPJMESA-N
MW516.98 g/mol
LogP7.12
Rot. Bonds3

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

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 118126998) has the molecular formula C25H20ClF3N4OS and a molecular weight of 516.98 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-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-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
PubChem CID118126998
Molecular FormulaC25H20ClF3N4OS
Molecular Weight516.98 g/mol
Exact Mass516.10
IUPAC Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESC=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H20ClF3N4OS/c1-12-9-19(23-31-18-8-7-17(26)13(2)20(18)32-23)33(11-12)24(34)21-22(35-14(3)30-21)15-5-4-6-16(10-15)25(27,28)29/h4-8,10,19H,1,9,11H2,2-3H3,(H,31,32)/t19-/m0/s1
InChIKeyPTZUKCQLHNBFEQ-IBGZPJMESA-N
XLogP7.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

cis-1,2-Diaminocyclohexane derivative, 8e
CID 16660968
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3H-indol-2-one
CID 89726560
US9732075, Example 6.112
CID 118127042
US9732075, Example 4.67
CID 118127378
US9732075, Example 4.70
CID 118127643
US9732075, Example 6.125
CID 118127660
US9732075, Example 6.110
CID 118127846
US9732075, Example 5.255
CID 118127856
1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 71680472
US9732075, Example 1.114
CID 72694277
US9732075, Example 1.113
CID 72694278
US9732075, Example 2.9
CID 72694684

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-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-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 118126998) is [(2S)-2-(5-chloro-4-methyl-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-(5-chloro-4-methyl-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-(5-chloro-4-methyl-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](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is PTZUKCQLHNBFEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20ClF3N4OS/c1-12-9-19(23-31-18-8-7-17(26)13(2)20(18)32-23)33(11-12)24(34)21-22(35-14(3)30-21)15-5-4-6-16(10-15)25(27,28)29/h4-8,10,19H,1,9,11H2,2-3H3,(H,31,32)/t19-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
[(2S)-2-(5-chloro-4-methyl-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 516.98 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-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 118126998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).