N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide

C22H16ClF4N3O4 — CID 155338898

IUPACN-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
SMILESO=C1CCC(N2Cc3c(ccc(C(=O)NC(c4ccc(Cl)cc4)C(F)(F)F)c3F)C2=O)C(=O)N1
InChIInChI=1S/C22H16ClF4N3O4/c23-11-3-1-10(2-4-11)18(22(25,26)27)29-19(32)13-6-5-12-14(17(13)24)9-30(21(12)34)15-7-8-16(31)28-20(15)33/h1-6,15,18H,7-9H2,(H,29,32)(H,28,31,33)
InChIKeyAKYSLLPLSISIGE-UHFFFAOYSA-N
MW497.83 g/mol
LogP3.27
Rot. Bonds4

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

N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 155338898) has the molecular formula C22H16ClF4N3O4 and a molecular weight of 497.83 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
PubChem CID155338898
Molecular FormulaC22H16ClF4N3O4
Molecular Weight497.83 g/mol
Exact Mass497.08
IUPAC NameN-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
SMILESO=C1CCC(N2Cc3c(ccc(C(=O)NC(c4ccc(Cl)cc4)C(F)(F)F)c3F)C2=O)C(=O)N1
InChIInChI=1S/C22H16ClF4N3O4/c23-11-3-1-10(2-4-11)18(22(25,26)27)29-19(32)13-6-5-12-14(17(13)24)9-30(21(12)34)15-7-8-16(31)28-20(15)33/h1-6,15,18H,7-9H2,(H,29,32)(H,28,31,33)
InChIKeyAKYSLLPLSISIGE-UHFFFAOYSA-N
XLogP3.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(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 155338989
N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 155338880
N-[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338801
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
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
N-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339050
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338795
N-[(1R)-1-(5-chloro-3-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
CID 175712709
N-[1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338810
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829268

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide (CID 155338898) is N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide is O=C1CCC(N2Cc3c(ccc(C(=O)NC(c4ccc(Cl)cc4)C(F)(F)F)c3F)C2=O)C(=O)N1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is AKYSLLPLSISIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O4/c23-11-3-1-10(2-4-11)18(22(25,26)27)29-19(32)13-6-5-12-14(17(13)24)9-30(21(12)34)15-7-8-16(31)28-20(15)33/h1-6,15,18H,7-9H2,(H,29,32)(H,28,31,33).
What are the key properties of N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 497.83 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 155338898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).