N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide

C23H17Cl3N2O — CID 2218636

IUPACN-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide
SMILESCc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl3N2O/c1-14-10-19(20(13-27)16-4-8-18(25)9-5-16)21(26)12-22(14)28-23(29)11-15-2-6-17(24)7-3-15/h2-10,12,20H,11H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyWTTUQZJIHKVTAA-FQEVSTJZSA-N
MW443.76 g/mol
LogP6.79
Rot. Bonds5

About N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide

N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide (PubChem CID 2218636) has the molecular formula C23H17Cl3N2O and a molecular weight of 443.76 g/mol. Its IUPAC name is N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide
PubChem CID2218636
Molecular FormulaC23H17Cl3N2O
Molecular Weight443.76 g/mol
Exact Mass442.04
IUPAC NameN-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide
SMILESCc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl3N2O/c1-14-10-19(20(13-27)16-4-8-18(25)9-5-16)21(26)12-22(14)28-23(29)11-15-2-6-17(24)7-3-15/h2-10,12,20H,11H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyWTTUQZJIHKVTAA-FQEVSTJZSA-N
XLogP6.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.76
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 67240038
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CID 2547175
N-(3-chlorophenyl)-3-phenylbutanamide
CID 2914655
3,3-bis(4-aminophenyl)-6-chloro-7-methyl-1H-indol-2-one
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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide (CID 2218636) is N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide is Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is WTTUQZJIHKVTAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17Cl3N2O/c1-14-10-19(20(13-27)16-4-8-18(25)9-5-16)21(26)12-22(14)28-23(29)11-15-2-6-17(24)7-3-15/h2-10,12,20H,11H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide?
N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 443.76 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 2218636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).