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

C24H20Cl2N2O — CID 2963264

IUPACN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C24H20Cl2N2O/c1-16-13-20(21(15-27)18-8-10-19(25)11-9-18)22(26)14-23(16)28-24(29)12-7-17-5-3-2-4-6-17/h2-6,8-11,13-14,21H,7,12H2,1H3,(H,28,29)
InChIKeyXDTFPRFUALJAMK-UHFFFAOYSA-N
MW423.34 g/mol
LogP6.53
Rot. Bonds6

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

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide (PubChem CID 2963264) has the molecular formula C24H20Cl2N2O and a molecular weight of 423.34 g/mol. Its IUPAC name is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide
PubChem CID2963264
Molecular FormulaC24H20Cl2N2O
Molecular Weight423.34 g/mol
Exact Mass422.10
IUPAC NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C24H20Cl2N2O/c1-16-13-20(21(15-27)18-8-10-19(25)11-9-18)22(26)14-23(16)28-24(29)12-7-17-5-3-2-4-6-17/h2-6,8-11,13-14,21H,7,12H2,1H3,(H,28,29)
InChIKeyXDTFPRFUALJAMK-UHFFFAOYSA-N
XLogP6.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide?
The IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide (CID 2963264) is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide?
The canonical SMILES for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCc1ccccc1.
What is the InChIKey of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide?
The InChIKey is XDTFPRFUALJAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O/c1-16-13-20(21(15-27)18-8-10-19(25)11-9-18)22(26)14-23(16)28-24(29)12-7-17-5-3-2-4-6-17/h2-6,8-11,13-14,21H,7,12H2,1H3,(H,28,29).
What are the key properties of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide?
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylpropanamide has a molecular weight of 423.34 g/mol, XLogP of 6.53, 6 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-phenylpropanamide is sourced from PubChem (CID 2963264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).