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

C25H22F3N3O3 — CID 44544546

IUPAC3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OCC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C25H22F3N3O3/c26-25(27,28)16-34-19-10-8-17(9-11-19)15-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)14-12-18-5-3-4-13-29-18/h1-11,13,22H,12,14-16H2,(H,30,32)
InChIKeyPZIKWOQKFKXXSK-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.08
Rot. Bonds8

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

3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44544546) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44544546
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OCC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C25H22F3N3O3/c26-25(27,28)16-34-19-10-8-17(9-11-19)15-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)14-12-18-5-3-4-13-29-18/h1-11,13,22H,12,14-16H2,(H,30,32)
InChIKeyPZIKWOQKFKXXSK-UHFFFAOYSA-N
XLogP4.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44544546) is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OCC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1.
What is the InChIKey of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is PZIKWOQKFKXXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c26-25(27,28)16-34-19-10-8-17(9-11-19)15-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)14-12-18-5-3-4-13-29-18/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-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).