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

C22H15ClF4N6O — CID 118127068

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2c(F)cccc2-n2nccn2)C1
InChIInChI=1S/C22H15ClF4N6O/c1-11-7-18(20-30-15-8-12(22(25,26)27)13(23)9-16(15)31-20)32(10-11)21(34)19-14(24)3-2-4-17(19)33-28-5-6-29-33/h2-6,8-9,18H,1,7,10H2,(H,30,31)/t18-/m0/s1
InChIKeyDUPMRLZYWKVRTO-SFHVURJKSA-N
MW490.85 g/mol
LogP5.10
Rot. Bonds3

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127068) has the molecular formula C22H15ClF4N6O and a molecular weight of 490.85 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID118127068
Molecular FormulaC22H15ClF4N6O
Molecular Weight490.85 g/mol
Exact Mass490.09
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2c(F)cccc2-n2nccn2)C1
InChIInChI=1S/C22H15ClF4N6O/c1-11-7-18(20-30-15-8-12(22(25,26)27)13(23)9-16(15)31-20)32(10-11)21(34)19-14(24)3-2-4-17(19)33-28-5-6-29-33/h2-6,8-9,18H,1,7,10H2,(H,30,31)/t18-/m0/s1
InChIKeyDUPMRLZYWKVRTO-SFHVURJKSA-N
XLogP5.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.85
LogP ≤ 55.10
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-fluoro-6-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

5H-1-benzazepin-5-ylidene acetamide, 1o
CID 44520865
6-chloro-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 44536362
2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192990
2,6-dichloro-N-[(2R)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192988
US9732075, Example 6.132
CID 72694583
US9732075, Example 5.166
CID 72694892
US9732075, Example 5.142
CID 72694994
US9732075, Example 5.140
CID 72695100
US9732075, Example 5.145
CID 72695102
US9732075, Example 5.170
CID 72695200
US9732075, Example 5.171
CID 72695201
US9732075, Example 6.67
CID 72695700

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 118127068) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(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]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2c(F)cccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is DUPMRLZYWKVRTO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H15ClF4N6O/c1-11-7-18(20-30-15-8-12(22(25,26)27)13(23)9-16(15)31-20)32(10-11)21(34)19-14(24)3-2-4-17(19)33-28-5-6-29-33/h2-6,8-9,18H,1,7,10H2,(H,30,31)/t18-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 490.85 g/mol, XLogP of 5.10, 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-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).