2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide

C26H22ClF3N2O2 — CID 68774711

IUPAC2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)NCc1ccccc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClF3N2O2/c1-16(17-10-12-19(27)13-11-17)15-32-23(20-7-3-4-8-21(20)25(32)34)24(33)31-14-18-6-2-5-9-22(18)26(28,29)30/h2-13,16,23H,14-15H2,1H3,(H,31,33)
InChIKeyNBZQNEAKSAEMQB-UHFFFAOYSA-N
MW486.92 g/mol
LogP5.98
Rot. Bonds6

About 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide

2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 68774711) has the molecular formula C26H22ClF3N2O2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID68774711
Molecular FormulaC26H22ClF3N2O2
Molecular Weight486.92 g/mol
Exact Mass486.13
IUPAC Name2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)NCc1ccccc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClF3N2O2/c1-16(17-10-12-19(27)13-11-17)15-32-23(20-7-3-4-8-21(20)25(32)34)24(33)31-14-18-6-2-5-9-22(18)26(28,29)30/h2-13,16,23H,14-15H2,1H3,(H,31,33)
InChIKeyNBZQNEAKSAEMQB-UHFFFAOYSA-N
XLogP5.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 55.98
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]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 68774711) is 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide is CC(CN1C(=O)c2ccccc2C1C(=O)NCc1ccccc1C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is NBZQNEAKSAEMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O2/c1-16(17-10-12-19(27)13-11-17)15-32-23(20-7-3-4-8-21(20)25(32)34)24(33)31-14-18-6-2-5-9-22(18)26(28,29)30/h2-13,16,23H,14-15H2,1H3,(H,31,33).
What are the key properties of 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 486.92 g/mol, XLogP of 5.98, 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]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68774711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).