[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone

C23H15ClF6N6O — CID 118127124

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(C(F)(F)F)ccc2-n2nccn2)C1
InChIInChI=1S/C23H15ClF6N6O/c1-11-6-19(20-33-16-8-14(23(28,29)30)15(24)9-17(16)34-20)35(10-11)21(37)13-7-12(22(25,26)27)2-3-18(13)36-31-4-5-32-36/h2-5,7-9,19H,1,6,10H2,(H,33,34)/t19-/m0/s1
InChIKeyADFCMFAOLVPSJZ-IBGZPJMESA-N
MW540.86 g/mol
LogP5.98
Rot. Bonds3

About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone (PubChem CID 118127124) has the molecular formula C23H15ClF6N6O and a molecular weight of 540.86 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone
PubChem CID118127124
Molecular FormulaC23H15ClF6N6O
Molecular Weight540.86 g/mol
Exact Mass540.09
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(C(F)(F)F)ccc2-n2nccn2)C1
InChIInChI=1S/C23H15ClF6N6O/c1-11-6-19(20-33-16-8-14(23(28,29)30)15(24)9-17(16)34-20)35(10-11)21(37)13-7-12(22(25,26)27)2-3-18(13)36-31-4-5-32-36/h2-5,7-9,19H,1,6,10H2,(H,33,34)/t19-/m0/s1
InChIKeyADFCMFAOLVPSJZ-IBGZPJMESA-N
XLogP5.98
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone (CID 118127124) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(C(F)(F)F)ccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is ADFCMFAOLVPSJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H15ClF6N6O/c1-11-6-19(20-33-16-8-14(23(28,29)30)15(24)9-17(16)34-20)35(10-11)21(37)13-7-12(22(25,26)27)2-3-18(13)36-31-4-5-32-36/h2-5,7-9,19H,1,6,10H2,(H,33,34)/t19-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 540.86 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118127124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).