2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

C24H18ClN3O2 — CID 68772206

IUPAC2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESN#Cc1cccc(CNC(=O)C2c3ccccc3C(=O)N2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C24H18ClN3O2/c25-19-8-4-7-18(12-19)15-28-22(20-9-1-2-10-21(20)24(28)30)23(29)27-14-17-6-3-5-16(11-17)13-26/h1-12,22H,14-15H2,(H,27,29)
InChIKeyWICUNQLRTZATKG-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.23
Rot. Bonds5

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

2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68772206) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68772206
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESN#Cc1cccc(CNC(=O)C2c3ccccc3C(=O)N2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C24H18ClN3O2/c25-19-8-4-7-18(12-19)15-28-22(20-9-1-2-10-21(20)24(28)30)23(29)27-14-17-6-3-5-16(11-17)13-26/h1-12,22H,14-15H2,(H,27,29)
InChIKeyWICUNQLRTZATKG-UHFFFAOYSA-N
XLogP4.23
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772752
2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68772312
N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774221
N-[(3-chlorophenyl)methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 24967382
N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68774567
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 4099283
(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096579
N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64891483
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 68772320
2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 15996201

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 68772206) is 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is N#Cc1cccc(CNC(=O)C2c3ccccc3C(=O)N2Cc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is WICUNQLRTZATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c25-19-8-4-7-18(12-19)15-28-22(20-9-1-2-10-21(20)24(28)30)23(29)27-14-17-6-3-5-16(11-17)13-26/h1-12,22H,14-15H2,(H,27,29).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68772206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).