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

C22H16ClF4N3O4 — CID 164736176

IUPAC3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1F)C([C@@H](c1ccccc1Cl)C(F)(F)F)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H16ClF4N3O4/c23-12-4-2-1-3-9(12)16(22(25,26)27)18-15-10(5-6-11(17(15)24)19(28)32)21(34)30(18)13-7-8-14(31)29-20(13)33/h1-6,13,16,18H,7-8H2,(H2,28,32)(H,29,31,33)/t13?,16-,18?/m1/s1
InChIKeySYYJHJKHCPELHU-CRPOECCBSA-N
MW497.83 g/mol
LogP3.23
Rot. Bonds4

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

3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 164736176) has the molecular formula C22H16ClF4N3O4 and a molecular weight of 497.83 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
PubChem CID164736176
Molecular FormulaC22H16ClF4N3O4
Molecular Weight497.83 g/mol
Exact Mass497.08
IUPAC Name3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1F)C([C@@H](c1ccccc1Cl)C(F)(F)F)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H16ClF4N3O4/c23-12-4-2-1-3-9(12)16(22(25,26)27)18-15-10(5-6-11(17(15)24)19(28)32)21(34)30(18)13-7-8-14(31)29-20(13)33/h1-6,13,16,18H,7-8H2,(H2,28,32)(H,29,31,33)/t13?,16-,18?/m1/s1
InChIKeySYYJHJKHCPELHU-CRPOECCBSA-N
XLogP3.23
TPSA109.57 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 ≤ 53.23
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

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-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736135
3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736217
3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736186
3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736225
3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 170982898
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 155338898
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-4-carboxamide
CID 167342255
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
3-[[3-(2-cyclopropylethyl)-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]bicyclo[1.1.1]pentane-1-carboxamide
CID 176891541
3-(7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 176695414
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 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) is 3-[(1R)-1-(2-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 3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide is NC(=O)c1ccc2c(c1F)C([C@@H](c1ccccc1Cl)C(F)(F)F)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is SYYJHJKHCPELHU-CRPOECCBSA-N. The full InChI is InChI=1S/C22H16ClF4N3O4/c23-12-4-2-1-3-9(12)16(22(25,26)27)18-15-10(5-6-11(17(15)24)19(28)32)21(34)30(18)13-7-8-14(31)29-20(13)33/h1-6,13,16,18H,7-8H2,(H2,28,32)(H,29,31,33)/t13?,16-,18?/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?
3-[(1R)-1-(2-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 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 164736176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).