2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

C24H19F3N2O3 — CID 68771195

IUPAC2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H19F3N2O3/c1-13-20(30)9-7-17-21(13)24(32)29(12-15-4-8-18(26)19(27)10-15)22(17)23(31)28-11-14-2-5-16(25)6-3-14/h2-10,22,30H,11-12H2,1H3,(H,28,31)
InChIKeyKGRCRDRHAQJRRO-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.13
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68771195) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68771195
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H19F3N2O3/c1-13-20(30)9-7-17-21(13)24(32)29(12-15-4-8-18(26)19(27)10-15)22(17)23(31)28-11-14-2-5-16(25)6-3-14/h2-10,22,30H,11-12H2,1H3,(H,28,31)
InChIKeyKGRCRDRHAQJRRO-UHFFFAOYSA-N
XLogP4.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (CID 68771195) is 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is Cc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is KGRCRDRHAQJRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c1-13-20(30)9-7-17-21(13)24(32)29(12-15-4-8-18(26)19(27)10-15)22(17)23(31)28-11-14-2-5-16(25)6-3-14/h2-10,22,30H,11-12H2,1H3,(H,28,31).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 440.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68771195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).