5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one

C26H23ClF3NO3 — CID 152834096

IUPAC5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C(F)(F)F)c(Cl)c4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C26H23ClF3NO3/c1-15-2-9-23(24(33)10-15)31-14-18-11-16(4-7-20(18)25(31)34)3-6-19(32)12-17-5-8-21(22(27)13-17)26(28,29)30/h4-5,7-8,11,13,23H,1-3,6,9-10,12,14H2
InChIKeySWZKFFJBEDMGAY-UHFFFAOYSA-N
MW489.92 g/mol
LogP5.74
Rot. Bonds6

About 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one

5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one (PubChem CID 152834096) has the molecular formula C26H23ClF3NO3 and a molecular weight of 489.92 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
PubChem CID152834096
Molecular FormulaC26H23ClF3NO3
Molecular Weight489.92 g/mol
Exact Mass489.13
IUPAC Name5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C(F)(F)F)c(Cl)c4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C26H23ClF3NO3/c1-15-2-9-23(24(33)10-15)31-14-18-11-16(4-7-20(18)25(31)34)3-6-19(32)12-17-5-8-21(22(27)13-17)26(28,29)30/h4-5,7-8,11,13,23H,1-3,6,9-10,12,14H2
InChIKeySWZKFFJBEDMGAY-UHFFFAOYSA-N
XLogP5.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.92
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67189726
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide
CID 24944533
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 25029944
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943399
10-[4-(trifluoromethyl)phenyl]-4,10b-dihydro-1H-pyrido[1,2-b]isoindol-6-one
CID 51360958
US12581252, Example I-2106
CID 166821986
US12581252, Example I-2187
CID 176619917
3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one
CID 162410834
2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione
CID 166441777
2-[2-(2-Chlorophenyl)-2-oxoethyl]isoindole-1,3-dione
CID 7663542
2-(2-(3-Chlorophenyl)-2-oxoethyl)isoindoline-1,3-dione
CID 58063090
2-[1-(3-Chloro-4-fluoro-benzoyl)-4-fluoro-piperidin-4-ylmethyl]-isoindole-1,3-dione
CID 10835840

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one (CID 152834096) is 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C(F)(F)F)c(Cl)c4)ccc3C2=O)C(=O)C1.
What is the InChIKey of 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one?
The InChIKey is SWZKFFJBEDMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO3/c1-15-2-9-23(24(33)10-15)31-14-18-11-16(4-7-20(18)25(31)34)3-6-19(32)12-17-5-8-21(22(27)13-17)26(28,29)30/h4-5,7-8,11,13,23H,1-3,6,9-10,12,14H2.
What are the key properties of 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one?
5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one has a molecular weight of 489.92 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one is sourced from PubChem (CID 152834096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).