(1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide

C21H21ClF2N2O2 — CID 24966310

IUPAC(1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
SMILESCC(c1ccccc1)N1C(=O)c2ccc(Cl)cc2[C@@H]1C(=O)NCCCC(F)F
InChIInChI=1S/C21H21ClF2N2O2/c1-13(14-6-3-2-4-7-14)26-19(20(27)25-11-5-8-18(23)24)17-12-15(22)9-10-16(17)21(26)28/h2-4,6-7,9-10,12-13,18-19H,5,8,11H2,1H3,(H,25,27)/t13?,19-/m1/s1
InChIKeyHKESRNGXXZQCJA-GAGCMDECSA-N
MW406.86 g/mol
LogP4.76
Rot. Bonds7

About (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide

(1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide (PubChem CID 24966310) has the molecular formula C21H21ClF2N2O2 and a molecular weight of 406.86 g/mol. Its IUPAC name is (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
PubChem CID24966310
Molecular FormulaC21H21ClF2N2O2
Molecular Weight406.86 g/mol
Exact Mass406.13
IUPAC Name(1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
SMILESCC(c1ccccc1)N1C(=O)c2ccc(Cl)cc2[C@@H]1C(=O)NCCCC(F)F
InChIInChI=1S/C21H21ClF2N2O2/c1-13(14-6-3-2-4-7-14)26-19(20(27)25-11-5-8-18(23)24)17-12-15(22)9-10-16(17)21(26)28/h2-4,6-7,9-10,12-13,18-19H,5,8,11H2,1H3,(H,25,27)/t13?,19-/m1/s1
InChIKeyHKESRNGXXZQCJA-GAGCMDECSA-N
XLogP4.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide (CID 24966310) is (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide is CC(c1ccccc1)N1C(=O)c2ccc(Cl)cc2[C@@H]1C(=O)NCCCC(F)F.
What is the InChIKey of (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide?
The InChIKey is HKESRNGXXZQCJA-GAGCMDECSA-N. The full InChI is InChI=1S/C21H21ClF2N2O2/c1-13(14-6-3-2-4-7-14)26-19(20(27)25-11-5-8-18(23)24)17-12-15(22)9-10-16(17)21(26)28/h2-4,6-7,9-10,12-13,18-19H,5,8,11H2,1H3,(H,25,27)/t13?,19-/m1/s1.
What are the key properties of (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide?
(1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide has a molecular weight of 406.86 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-chloro-N-(4,4-difluorobutyl)-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 24966310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).