N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

C24H16F3N3O2 — CID 68774567

IUPACN-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESN#Cc1cc(CNC(=O)C2c3ccccc3C(=O)N2Cc2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C24H16F3N3O2/c25-19-7-5-14(9-16(19)11-28)12-29-23(31)22-17-3-1-2-4-18(17)24(32)30(22)13-15-6-8-20(26)21(27)10-15/h1-10,22H,12-13H2,(H,29,31)
InChIKeyIPGXWFTWCCAOND-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.99
Rot. Bonds5

About N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68774567) has the molecular formula C24H16F3N3O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68774567
Molecular FormulaC24H16F3N3O2
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC NameN-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESN#Cc1cc(CNC(=O)C2c3ccccc3C(=O)N2Cc2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C24H16F3N3O2/c25-19-7-5-14(9-16(19)11-28)12-29-23(31)22-17-3-1-2-4-18(17)24(32)30(22)13-15-6-8-20(26)21(27)10-15/h1-10,22H,12-13H2,(H,29,31)
InChIKeyIPGXWFTWCCAOND-UHFFFAOYSA-N
XLogP3.99
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 68774567) is N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is N#Cc1cc(CNC(=O)C2c3ccccc3C(=O)N2Cc2ccc(F)c(F)c2)ccc1F.
What is the InChIKey of N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is IPGXWFTWCCAOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2/c25-19-7-5-14(9-16(19)11-28)12-29-23(31)22-17-3-1-2-4-18(17)24(32)30(22)13-15-6-8-20(26)21(27)10-15/h1-10,22H,12-13H2,(H,29,31).
What are the key properties of N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68774567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).