3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide

C25H23F3N4O3 — CID 44552634

IUPAC3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OCCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)11-14-35-21-9-8-17(15-30-21)16-31-23(33)22-19-6-1-2-7-20(19)24(34)32(22)13-10-18-5-3-4-12-29-18/h1-9,12,15,22H,10-11,13-14,16H2,(H,31,33)
InChIKeyCLTDPAFURBFXKB-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.86
Rot. Bonds9

About 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide

3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44552634) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44552634
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OCCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)11-14-35-21-9-8-17(15-30-21)16-31-23(33)22-19-6-1-2-7-20(19)24(34)32(22)13-10-18-5-3-4-12-29-18/h1-9,12,15,22H,10-11,13-14,16H2,(H,31,33)
InChIKeyCLTDPAFURBFXKB-UHFFFAOYSA-N
XLogP3.86
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide (CID 44552634) is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OCCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1.
What is the InChIKey of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is CLTDPAFURBFXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)11-14-35-21-9-8-17(15-30-21)16-31-23(33)22-19-6-1-2-7-20(19)24(34)32(22)13-10-18-5-3-4-12-29-18/h1-9,12,15,22H,10-11,13-14,16H2,(H,31,33).
What are the key properties of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44552634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).