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

C24H20F3N3O3 — CID 44544644

IUPAC3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccncc1
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-7-5-17(6-8-18)15-29-22(31)21-19-3-1-2-4-20(19)23(32)30(21)14-11-16-9-12-28-13-10-16/h1-10,12-13,21H,11,14-15H2,(H,29,31)
InChIKeyQMUDOESFACZEJE-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.04
Rot. Bonds7

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

3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44544644) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44544644
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccncc1
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-7-5-17(6-8-18)15-29-22(31)21-19-3-1-2-4-20(19)23(32)30(21)14-11-16-9-12-28-13-10-16/h1-10,12-13,21H,11,14-15H2,(H,29,31)
InChIKeyQMUDOESFACZEJE-UHFFFAOYSA-N
XLogP4.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ave-0118
CID 9811357
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
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CID 71522495
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 49865045
7-fluoro-3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498266
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CID 16194135
3-[(4-Methoxyphenyl)amino]-2-pyridin-3-ylisoindolin-1-one
CID 16194375
ethyl 3-(4-isopropoxyphenyl)-3-({[3-oxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]carbonyl}amino)propanoate
CID 16193683
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(6-methoxypyridin-3-yl)benzamide
CID 2092122
3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44476261
4-hydroxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543780
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543781

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44544644) is 3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccncc1.
What is the InChIKey of 3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is QMUDOESFACZEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-7-5-17(6-8-18)15-29-22(31)21-19-3-1-2-4-20(19)23(32)30(21)14-11-16-9-12-28-13-10-16/h1-10,12-13,21H,11,14-15H2,(H,29,31).
What are the key properties of 3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 4.04, 7 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-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).