N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H12F7N3O2 — CID 176619118

IUPACN-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1C(F)F
InChIInChI=1S/C24H12F7N3O2/c25-13-1-2-15(21(27)28)16(8-13)20-19-17(23(36)34-20)3-10(9-32)4-18(19)33-22(35)11-5-12(24(29,30)31)7-14(26)6-11/h1-8,20-21H,(H,33,35)(H,34,36)
InChIKeyOJVGJQRPHPGIGB-UHFFFAOYSA-N
MW507.37 g/mol
LogP5.88
Rot. Bonds4

About N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619118) has the molecular formula C24H12F7N3O2 and a molecular weight of 507.37 g/mol. Its IUPAC name is N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619118
Molecular FormulaC24H12F7N3O2
Molecular Weight507.37 g/mol
Exact Mass507.08
IUPAC NameN-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1C(F)F
InChIInChI=1S/C24H12F7N3O2/c25-13-1-2-15(21(27)28)16(8-13)20-19-17(23(36)34-20)3-10(9-32)4-18(19)33-22(35)11-5-12(24(29,30)31)7-14(26)6-11/h1-8,20-21H,(H,33,35)(H,34,36)
InChIKeyOJVGJQRPHPGIGB-UHFFFAOYSA-N
XLogP5.88
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619118) is N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1C(F)F.
What is the InChIKey of N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is OJVGJQRPHPGIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F7N3O2/c25-13-1-2-15(21(27)28)16(8-13)20-19-17(23(36)34-20)3-10(9-32)4-18(19)33-22(35)11-5-12(24(29,30)31)7-14(26)6-11/h1-8,20-21H,(H,33,35)(H,34,36).
What are the key properties of N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 507.37 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-3-[2-(difluoromethyl)-5-fluorophenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).