3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H21ClF2N2O4 — CID 159904770

IUPAC3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1c(Cl)cccc1C(F)(F)C(=O)CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H21ClF2N2O4/c1-13-17(3-2-4-18(13)25)24(26,27)20(30)9-6-14-5-7-16-15(11-14)12-29(23(16)33)19-8-10-21(31)28-22(19)32/h2-5,7,11,19H,6,8-10,12H2,1H3,(H,28,31,32)
InChIKeyNWKSSDYWNCGRBA-UHFFFAOYSA-N
MW474.89 g/mol
LogP3.70
Rot. Bonds6

About 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159904770) has the molecular formula C24H21ClF2N2O4 and a molecular weight of 474.89 g/mol. Its IUPAC name is 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID159904770
Molecular FormulaC24H21ClF2N2O4
Molecular Weight474.89 g/mol
Exact Mass474.12
IUPAC Name3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1c(Cl)cccc1C(F)(F)C(=O)CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H21ClF2N2O4/c1-13-17(3-2-4-18(13)25)24(26,27)20(30)9-6-14-5-7-16-15(11-14)12-29(23(16)33)19-8-10-21(31)28-22(19)32/h2-5,7,11,19H,6,8-10,12H2,1H3,(H,28,31,32)
InChIKeyNWKSSDYWNCGRBA-UHFFFAOYSA-N
XLogP3.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147491286
3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158611646
3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146747018
(3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167594442
1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326113
1-(3-chloro-2-methylphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326115
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457
2-(3-chloro-4-methylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118646974
3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-4,4,5-trideuteriopiperidine-2,6-dione
CID 159983440
3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 152811817
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159904770) is 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(Cl)cccc1C(F)(F)C(=O)CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NWKSSDYWNCGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O4/c1-13-17(3-2-4-18(13)25)24(26,27)20(30)9-6-14-5-7-16-15(11-14)12-29(23(16)33)19-8-10-21(31)28-22(19)32/h2-5,7,11,19H,6,8-10,12H2,1H3,(H,28,31,32).
What are the key properties of 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 474.89 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159904770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).