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

C26H24F3N3O3 — CID 44544444

IUPAC3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
SMILESCC(NC(=O)C1c2ccccc2C(=O)N1CCc1ccccn1)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O3/c1-17(18-9-11-20(12-10-18)35-16-26(27,28)29)31-24(33)23-21-7-2-3-8-22(21)25(34)32(23)15-13-19-6-4-5-14-30-19/h2-12,14,17,23H,13,15-16H2,1H3,(H,31,33)
InChIKeyRJNKNDSSHJFMOQ-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.64
Rot. Bonds8

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

3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide (PubChem CID 44544444) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
PubChem CID44544444
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
SMILESCC(NC(=O)C1c2ccccc2C(=O)N1CCc1ccccn1)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O3/c1-17(18-9-11-20(12-10-18)35-16-26(27,28)29)31-24(33)23-21-7-2-3-8-22(21)25(34)32(23)15-13-19-6-4-5-14-30-19/h2-12,14,17,23H,13,15-16H2,1H3,(H,31,33)
InChIKeyRJNKNDSSHJFMOQ-UHFFFAOYSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.64
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-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide (CID 44544444) is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide is CC(NC(=O)C1c2ccccc2C(=O)N1CCc1ccccn1)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide?
The InChIKey is RJNKNDSSHJFMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-17(18-9-11-20(12-10-18)35-16-26(27,28)29)31-24(33)23-21-7-2-3-8-22(21)25(34)32(23)15-13-19-6-4-5-14-30-19/h2-12,14,17,23H,13,15-16H2,1H3,(H,31,33).
What are the key properties of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide?
3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 4.64, 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-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).