3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide

C25H22F3N3O2 — CID 44543889

IUPAC3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(CC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)15-17-8-10-18(11-9-17)16-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)14-12-19-5-3-4-13-29-19/h1-11,13,22H,12,14-16H2,(H,30,32)
InChIKeyHPSXNGYRKXICLD-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.24
Rot. Bonds7

About 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide

3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44543889) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44543889
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(CC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)15-17-8-10-18(11-9-17)16-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)14-12-19-5-3-4-13-29-19/h1-11,13,22H,12,14-16H2,(H,30,32)
InChIKeyHPSXNGYRKXICLD-UHFFFAOYSA-N
XLogP4.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44543889) is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(CC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1.
What is the InChIKey of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is HPSXNGYRKXICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)15-17-8-10-18(11-9-17)16-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)14-12-19-5-3-4-13-29-19/h1-11,13,22H,12,14-16H2,(H,30,32).
What are the key properties of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44543889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).