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

C23H17ClF3N5O — CID 118127150

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2ccccc2-n2cccn2)C1
InChIInChI=1S/C23H17ClF3N5O/c1-13-9-20(21-29-17-10-15(23(25,26)27)16(24)11-18(17)30-21)31(12-13)22(33)14-5-2-3-6-19(14)32-8-4-7-28-32/h2-8,10-11,20H,1,9,12H2,(H,29,30)/t20-/m0/s1
InChIKeyDCGHDLKMOANZKQ-FQEVSTJZSA-N
MW471.87 g/mol
LogP5.56
Rot. Bonds3

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 118127150) has the molecular formula C23H17ClF3N5O and a molecular weight of 471.87 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID118127150
Molecular FormulaC23H17ClF3N5O
Molecular Weight471.87 g/mol
Exact Mass471.11
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2ccccc2-n2cccn2)C1
InChIInChI=1S/C23H17ClF3N5O/c1-13-9-20(21-29-17-10-15(23(25,26)27)16(24)11-18(17)30-21)31(12-13)22(33)14-5-2-3-6-19(14)32-8-4-7-28-32/h2-8,10-11,20H,1,9,12H2,(H,29,30)/t20-/m0/s1
InChIKeyDCGHDLKMOANZKQ-FQEVSTJZSA-N
XLogP5.56
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 118127150) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2ccccc2-n2cccn2)C1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is DCGHDLKMOANZKQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17ClF3N5O/c1-13-9-20(21-29-17-10-15(23(25,26)27)16(24)11-18(17)30-21)31(12-13)22(33)14-5-2-3-6-19(14)32-8-4-7-28-32/h2-8,10-11,20H,1,9,12H2,(H,29,30)/t20-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 471.87 g/mol, XLogP of 5.56, 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-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118127150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).