2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide

C20H19ClF2N2O2 — CID 127031330

IUPAC2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)NCC(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClF2N2O2/c1-12(13-6-8-14(21)9-7-13)11-25-18(19(26)24-10-17(22)23)15-4-2-3-5-16(15)20(25)27/h2-9,12,17-18H,10-11H2,1H3,(H,24,26)
InChIKeyPYWJHYZHNABKNX-UHFFFAOYSA-N
MW392.83 g/mol
LogP4.02
Rot. Bonds6

About 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide

2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 127031330) has the molecular formula C20H19ClF2N2O2 and a molecular weight of 392.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID127031330
Molecular FormulaC20H19ClF2N2O2
Molecular Weight392.83 g/mol
Exact Mass392.11
IUPAC Name2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)NCC(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClF2N2O2/c1-12(13-6-8-14(21)9-7-13)11-25-18(19(26)24-10-17(22)23)15-4-2-3-5-16(15)20(25)27/h2-9,12,17-18H,10-11H2,1H3,(H,24,26)
InChIKeyPYWJHYZHNABKNX-UHFFFAOYSA-N
XLogP4.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide (CID 127031330) is 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide is CC(CN1C(=O)c2ccccc2C1C(=O)NCC(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is PYWJHYZHNABKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O2/c1-12(13-6-8-14(21)9-7-13)11-25-18(19(26)24-10-17(22)23)15-4-2-3-5-16(15)20(25)27/h2-9,12,17-18H,10-11H2,1H3,(H,24,26).
What are the key properties of 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide?
2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 392.83 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)propyl]-N-(2,2-difluoroethyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 127031330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).