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

C24H20ClF3N6O3 — CID 118127072

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(OC)c(OC)cc2-n2nccn2)C1
InChIInChI=1S/C24H20ClF3N6O3/c1-12-6-19(22-31-16-8-14(24(26,27)28)15(25)9-17(16)32-22)33(11-12)23(35)13-7-20(36-2)21(37-3)10-18(13)34-29-4-5-30-34/h4-5,7-10,19H,1,6,11H2,2-3H3,(H,31,32)/t19-/m0/s1
InChIKeyBCVPTQVZVGOGIH-IBGZPJMESA-N
MW532.91 g/mol
LogP4.98
Rot. Bonds5

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127072) has the molecular formula C24H20ClF3N6O3 and a molecular weight of 532.91 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127072
Molecular FormulaC24H20ClF3N6O3
Molecular Weight532.91 g/mol
Exact Mass532.12
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(OC)c(OC)cc2-n2nccn2)C1
InChIInChI=1S/C24H20ClF3N6O3/c1-12-6-19(22-31-16-8-14(24(26,27)28)15(25)9-17(16)32-22)33(11-12)23(35)13-7-20(36-2)21(37-3)10-18(13)34-29-4-5-30-34/h4-5,7-10,19H,1,6,11H2,2-3H3,(H,31,32)/t19-/m0/s1
InChIKeyBCVPTQVZVGOGIH-IBGZPJMESA-N
XLogP4.98
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.91
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone (CID 118127072) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(OC)c(OC)cc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BCVPTQVZVGOGIH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20ClF3N6O3/c1-12-6-19(22-31-16-8-14(24(26,27)28)15(25)9-17(16)32-22)33(11-12)23(35)13-7-20(36-2)21(37-3)10-18(13)34-29-4-5-30-34/h4-5,7-10,19H,1,6,11H2,2-3H3,(H,31,32)/t19-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 532.91 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).