2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C24H25F3N2O4 — CID 44540839

IUPAC2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCC1CCOCC1
InChIInChI=1S/C24H25F3N2O4/c25-24(26,27)33-18-7-5-17(6-8-18)15-28-22(30)21-19-3-1-2-4-20(19)23(31)29(21)12-9-16-10-13-32-14-11-16/h1-8,16,21H,9-15H2,(H,28,30)
InChIKeyLWAACTJZSQSIBS-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.22
Rot. Bonds7

About 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44540839) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44540839
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCC1CCOCC1
InChIInChI=1S/C24H25F3N2O4/c25-24(26,27)33-18-7-5-17(6-8-18)15-28-22(30)21-19-3-1-2-4-20(19)23(31)29(21)12-9-16-10-13-32-14-11-16/h1-8,16,21H,9-15H2,(H,28,30)
InChIKeyLWAACTJZSQSIBS-UHFFFAOYSA-N
XLogP4.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44540839) is 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCC1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is LWAACTJZSQSIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c25-24(26,27)33-18-7-5-17(6-8-18)15-28-22(30)21-19-3-1-2-4-20(19)23(31)29(21)12-9-16-10-13-32-14-11-16/h1-8,16,21H,9-15H2,(H,28,30).
What are the key properties of 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44540839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).