N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C21H17F3N4O4 — CID 90742024

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C1CCC(n2cc3cc(CNC(=O)c4ccc(C(F)(F)F)nc4)ccc3c2O)C(=O)N1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)16-5-2-12(9-25-16)18(30)26-8-11-1-3-14-13(7-11)10-28(20(14)32)15-4-6-17(29)27-19(15)31/h1-3,5,7,9-10,15,32H,4,6,8H2,(H,26,30)(H,27,29,31)
InChIKeyAJOFVRMVHUBNQI-UHFFFAOYSA-N
MW446.39 g/mol
LogP2.67
Rot. Bonds4

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 90742024) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID90742024
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C1CCC(n2cc3cc(CNC(=O)c4ccc(C(F)(F)F)nc4)ccc3c2O)C(=O)N1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)16-5-2-12(9-25-16)18(30)26-8-11-1-3-14-13(7-11)10-28(20(14)32)15-4-6-17(29)27-19(15)31/h1-3,5,7,9-10,15,32H,4,6,8H2,(H,26,30)(H,27,29,31)
InChIKeyAJOFVRMVHUBNQI-UHFFFAOYSA-N
XLogP2.67
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1262106
n-[2-(2,6-Dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1h-isoindol-5-ylmethyl]-6-trifluoromethyl-nicotinamide
CID 44539603
2,2,2-trifluoro-1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone
CID 68174763
4-Ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
CID 69228556
1-[[2-(2,6-Dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 90692294
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethyl)benzamide
CID 90734875
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 90899969
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 90958109
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 91096087
2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91119393
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91219551
1-[[2-(2,6-Dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea
CID 91265013

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 90742024) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C1CCC(n2cc3cc(CNC(=O)c4ccc(C(F)(F)F)nc4)ccc3c2O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is AJOFVRMVHUBNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)16-5-2-12(9-25-16)18(30)26-8-11-1-3-14-13(7-11)10-28(20(14)32)15-4-6-17(29)27-19(15)31/h1-3,5,7,9-10,15,32H,4,6,8H2,(H,26,30)(H,27,29,31).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 90742024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).