2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide

C24H20F4N2O5 — CID 158023079

IUPAC2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F4N2O5/c1-12(13-2-5-15(6-3-13)35-24(26,27)28)29-22(33)17-8-7-16-18(21(17)25)11-30(23(16)34)19-9-4-14(31)10-20(19)32/h2-3,5-8,12,19H,4,9-11H2,1H3,(H,29,33)/t12-,19?/m0/s1
InChIKeyFGHBIAASGRBJHJ-HSLMYDHPSA-N
MW492.43 g/mol
LogP3.86
Rot. Bonds5

About 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide

2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide (PubChem CID 158023079) has the molecular formula C24H20F4N2O5 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide
PubChem CID158023079
Molecular FormulaC24H20F4N2O5
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F4N2O5/c1-12(13-2-5-15(6-3-13)35-24(26,27)28)29-22(33)17-8-7-16-18(21(17)25)11-30(23(16)34)19-9-4-14(31)10-20(19)32/h2-3,5-8,12,19H,4,9-11H2,1H3,(H,29,33)/t12-,19?/m0/s1
InChIKeyFGHBIAASGRBJHJ-HSLMYDHPSA-N
XLogP3.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Dihydro-3-oxo-2-(tetrahydro-2H-pyran-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540282
3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540283
tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 44540374
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540470
2-(2-morpholin-4-ylethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540656
tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 44540754
2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540839
2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543890
2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543891
2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544123
2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 69003776

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide (CID 158023079) is 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide?
The InChIKey is FGHBIAASGRBJHJ-HSLMYDHPSA-N. The full InChI is InChI=1S/C24H20F4N2O5/c1-12(13-2-5-15(6-3-13)35-24(26,27)28)29-22(33)17-8-7-16-18(21(17)25)11-30(23(16)34)19-9-4-14(31)10-20(19)32/h2-3,5-8,12,19H,4,9-11H2,1H3,(H,29,33)/t12-,19?/m0/s1.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide?
2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide has a molecular weight of 492.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide is sourced from PubChem (CID 158023079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).