3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

C23H17F3N4O4 — CID 164736186

IUPAC3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESN#Cc1ccc([C@H](C2c3cc(C(N)=O)ccc3C(=O)N2C2CCC(=O)NC2=O)C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N4O4/c24-23(25,26)18(12-3-1-11(10-27)2-4-12)19-15-9-13(20(28)32)5-6-14(15)22(34)30(19)16-7-8-17(31)29-21(16)33/h1-6,9,16,18-19H,7-8H2,(H2,28,32)(H,29,31,33)/t16?,18-,19?/m1/s1
InChIKeySIHQMTQAEJFAKT-CUYAVPTFSA-N
MW470.41 g/mol
LogP2.31
Rot. Bonds4

About 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 164736186) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
PubChem CID164736186
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Name3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESN#Cc1ccc([C@H](C2c3cc(C(N)=O)ccc3C(=O)N2C2CCC(=O)NC2=O)C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N4O4/c24-23(25,26)18(12-3-1-11(10-27)2-4-12)19-15-9-13(20(28)32)5-6-14(15)22(34)30(19)16-7-8-17(31)29-21(16)33/h1-6,9,16,18-19H,7-8H2,(H2,28,32)(H,29,31,33)/t16?,18-,19?/m1/s1
InChIKeySIHQMTQAEJFAKT-CUYAVPTFSA-N
XLogP2.31
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 170982898
3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736225
3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736217
N-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339050
3-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736135
3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736176
3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736220
3-(1-methyl-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163222672
3-(1-hydroxy-3-oxo-6-pent-1-en-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155036962
2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338947
3-cyclobutyl-2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxoisoindole-5-carboxamide
CID 175522806
N-[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338801

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 164736186) is 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is N#Cc1ccc([C@H](C2c3cc(C(N)=O)ccc3C(=O)N2C2CCC(=O)NC2=O)C(F)(F)F)cc1.
What is the InChIKey of 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is SIHQMTQAEJFAKT-CUYAVPTFSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c24-23(25,26)18(12-3-1-11(10-27)2-4-12)19-15-9-13(20(28)32)5-6-14(15)22(34)30(19)16-7-8-17(31)29-21(16)33/h1-6,9,16,18-19H,7-8H2,(H2,28,32)(H,29,31,33)/t16?,18-,19?/m1/s1.
What are the key properties of 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 470.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 164736186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).