N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide

C23H18Cl2N2O — CID 4122185

IUPACN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1
InChIInChI=1S/C23H18Cl2N2O/c1-14-4-3-5-17(10-14)23(28)27-22-12-21(25)19(11-15(22)2)20(13-26)16-6-8-18(24)9-7-16/h3-12,20H,1-2H3,(H,27,28)
InChIKeyJMBMNQWORLTCJE-UHFFFAOYSA-N
MW409.32 g/mol
LogP6.52
Rot. Bonds4

About N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide (PubChem CID 4122185) has the molecular formula C23H18Cl2N2O and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
PubChem CID4122185
Molecular FormulaC23H18Cl2N2O
Molecular Weight409.32 g/mol
Exact Mass408.08
IUPAC NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1
InChIInChI=1S/C23H18Cl2N2O/c1-14-4-3-5-17(10-14)23(28)27-22-12-21(25)19(11-15(22)2)20(13-26)16-6-8-18(24)9-7-16/h3-12,20H,1-2H3,(H,27,28)
InChIKeyJMBMNQWORLTCJE-UHFFFAOYSA-N
XLogP6.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 157249814
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4260200
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
CID 4225828
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]methanesulfonamide
CID 17381718
N-(5-chloro-2-methylphenyl)-3-methylbenzamide
CID 686530
N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 17119918
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
CID 159045454
6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728163

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide?
The IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide (CID 4122185) is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1.
What is the InChIKey of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide?
The InChIKey is JMBMNQWORLTCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O/c1-14-4-3-5-17(10-14)23(28)27-22-12-21(25)19(11-15(22)2)20(13-26)16-6-8-18(24)9-7-16/h3-12,20H,1-2H3,(H,27,28).
What are the key properties of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide?
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide has a molecular weight of 409.32 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide is sourced from PubChem (CID 4122185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).