1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate

C20H14ClF2N3O2 — CID 55621925

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1cc2ccccc2c(Cl)n1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H14ClF2N3O2/c1-11(18-25-14-8-4-5-9-16(14)26(18)20(22)23)28-19(27)15-10-12-6-2-3-7-13(12)17(21)24-15/h2-11,20H,1H3
InChIKeyJOCJHAUIQCDJOB-UHFFFAOYSA-N
MW401.80 g/mol
LogP5.55
Rot. Bonds4

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate (PubChem CID 55621925) has the molecular formula C20H14ClF2N3O2 and a molecular weight of 401.80 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate
PubChem CID55621925
Molecular FormulaC20H14ClF2N3O2
Molecular Weight401.80 g/mol
Exact Mass401.07
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1cc2ccccc2c(Cl)n1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H14ClF2N3O2/c1-11(18-25-14-8-4-5-9-16(14)26(18)20(22)23)28-19(27)15-10-12-6-2-3-7-13(12)17(21)24-15/h2-11,20H,1H3
InChIKeyJOCJHAUIQCDJOB-UHFFFAOYSA-N
XLogP5.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.80
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylindole-3-carboxylate
CID 51110128
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
CID 52532641
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 52505117
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-methyl-1-benzofuran-2-carboxylate
CID 18274789
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 56808392
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate
CID 166323021
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1H-indazole-5-carboxylate
CID 71898644

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate (CID 55621925) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate is CC(OC(=O)c1cc2ccccc2c(Cl)n1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate?
The InChIKey is JOCJHAUIQCDJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O2/c1-11(18-25-14-8-4-5-9-16(14)26(18)20(22)23)28-19(27)15-10-12-6-2-3-7-13(12)17(21)24-15/h2-11,20H,1H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate has a molecular weight of 401.80 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate is sourced from PubChem (CID 55621925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).