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

C24H20F3N3O3 — CID 44543781

IUPAC3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESC1=CC=C2C(=C1)C(N(C2=O)CCC3=CC=CC=N3)C(=O)NCC4=CC(=CC=C4)OC(F)(F)F
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-8-5-6-16(14-18)15-29-22(31)21-19-9-1-2-10-20(19)23(32)30(21)13-11-17-7-3-4-12-28-17/h1-10,12,14,21H,11,13,15H2,(H,29,31)
InChIKeyFIBXTZWHBIXYFR-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.10
Rot. Bonds7

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

3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44543781) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44543781
Molecular FormulaC24H20F3N3O3
Molecular Weight455.40 g/mol
Exact Mass455.15
IUPAC Name3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESC1=CC=C2C(=C1)C(N(C2=O)CCC3=CC=CC=N3)C(=O)NCC4=CC(=CC=C4)OC(F)(F)F
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-8-5-6-16(14-18)15-29-22(31)21-19-9-1-2-10-20(19)23(32)30(21)13-11-17-7-3-4-12-28-17/h1-10,12,14,21H,11,13,15H2,(H,29,31)
InChIKeyFIBXTZWHBIXYFR-UHFFFAOYSA-N
XLogP4.10
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity690

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
CID 71522495
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(2-methylpyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 46933694
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-2-yl)phenyl)imidazolidine-2,4-dione
CID 49865044
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
7-fluoro-3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498266
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 156015744
N-[2-[(2S)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164616722
N-[2-[(3-methoxybenzoyl)amino]ethyl]pyridine-2-carboxamide
CID 2984987

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44543781) is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is C1=CC=C2C(=C1)C(N(C2=O)CCC3=CC=CC=N3)C(=O)NCC4=CC(=CC=C4)OC(F)(F)F.
What is the InChIKey of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is FIBXTZWHBIXYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-8-5-6-16(14-18)15-29-22(31)21-19-9-1-2-10-20(19)23(32)30(21)13-11-17-7-3-4-12-28-17/h1-10,12,14,21H,11,13,15H2,(H,29,31).
What are the key properties of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 455.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44543781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).