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

C25H18F3N3O2 — CID 68772312

IUPAC2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESN#Cc1cccc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)19-10-8-16(9-11-19)14-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)15-18-5-3-4-17(12-18)13-29/h1-12,22H,14-15H2,(H,30,32)
InChIKeyOFLLFFXPDBTHLC-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.59
Rot. Bonds5

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

2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 68772312) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID68772312
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESN#Cc1cccc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)19-10-8-16(9-11-19)14-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)15-18-5-3-4-17(12-18)13-29/h1-12,22H,14-15H2,(H,30,32)
InChIKeyOFLLFFXPDBTHLC-UHFFFAOYSA-N
XLogP4.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772206
N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774221
N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68774567
N-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772752
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420163
N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424
2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 4099283
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 10006385
[1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate
CID 154694398
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 68772312) is 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide is N#Cc1cccc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is OFLLFFXPDBTHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c26-25(27,28)19-10-8-16(9-11-19)14-30-23(32)22-20-6-1-2-7-21(20)24(33)31(22)15-18-5-3-4-17(12-18)13-29/h1-12,22H,14-15H2,(H,30,32).
What are the key properties of 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68772312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).