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

C20H16F3N3O3 — CID 44543890

IUPAC2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESN#CCCN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-14-8-6-13(7-9-14)12-25-18(27)17-15-4-1-2-5-16(15)19(28)26(17)11-3-10-24/h1-2,4-9,17H,3,11-12H2,(H,25,27)
InChIKeyODMIZDMPOAVBLL-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.31
Rot. Bonds6

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

2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44543890) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44543890
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESN#CCCN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-14-8-6-13(7-9-14)12-25-18(27)17-15-4-1-2-5-16(15)19(28)26(17)11-3-10-24/h1-2,4-9,17H,3,11-12H2,(H,25,27)
InChIKeyODMIZDMPOAVBLL-UHFFFAOYSA-N
XLogP3.31
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ZD-0892
CID 9892148
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-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
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44543890) is 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is N#CCCN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is ODMIZDMPOAVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)29-14-8-6-13(7-9-14)12-25-18(27)17-15-4-1-2-5-16(15)19(28)26(17)11-3-10-24/h1-2,4-9,17H,3,11-12H2,(H,25,27).
What are the key properties of 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44543890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).