2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C23H21F5N2O3 — CID 69003776

IUPAC2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESC1CC(CCC1N2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)F)(F)F
InChIInChI=1S/C23H21F5N2O3/c24-22(25)11-9-15(10-12-22)30-19(17-3-1-2-4-18(17)21(30)32)20(31)29-13-14-5-7-16(8-6-14)33-23(26,27)28/h1-8,15,19H,9-13H2,(H,29,31)
InChIKeyWUWWZGBSJORNNV-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.10
Rot. Bonds5

About 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 69003776) has the molecular formula C23H21F5N2O3 and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID69003776
Molecular FormulaC23H21F5N2O3
Molecular Weight468.40 g/mol
Exact Mass468.15
IUPAC Name2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESC1CC(CCC1N2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)F)(F)F
InChIInChI=1S/C23H21F5N2O3/c24-22(25)11-9-15(10-12-22)30-19(17-3-1-2-4-18(17)21(30)32)20(31)29-13-14-5-7-16(8-6-14)33-23(26,27)28/h1-8,15,19H,9-13H2,(H,29,31)
InChIKeyWUWWZGBSJORNNV-UHFFFAOYSA-N
XLogP5.10
TPSA58.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity713

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide with MolForge

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Related Compounds

ZD-0892
CID 9892148
N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]propyl]-4-(trifluoromethoxy)-benzamide
CID 71768304
Cyclohexylalanine derived inhibitor, 22
CID 23647724
Cyclohexylalanine derived inhibitor, 23
CID 23647726
(2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 11801735
1-[(2S)-3-methyl-2-[(4-phenoxybenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 44298605
N-[2-[[4-(dimethylamino)-2-[(4-methoxyphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22143305
N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 24801342
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

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 69003776) is 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is C1CC(CCC1N2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)F)(F)F.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is WUWWZGBSJORNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N2O3/c24-22(25)11-9-15(10-12-22)30-19(17-3-1-2-4-18(17)21(30)32)20(31)29-13-14-5-7-16(8-6-14)33-23(26,27)28/h1-8,15,19H,9-13H2,(H,29,31).
What are the key properties of 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 468.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 69003776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).