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

C22H22Cl2N2O — CID 4118132

IUPACN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C1CCCCC1
InChIInChI=1S/C22H22Cl2N2O/c1-14-11-18(19(13-25)15-7-9-17(23)10-8-15)20(24)12-21(14)26-22(27)16-5-3-2-4-6-16/h7-12,16,19H,2-6H2,1H3,(H,26,27)
InChIKeyBFYFWQHHLYQYQO-UHFFFAOYSA-N
MW401.34 g/mol
LogP6.48
Rot. Bonds4

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

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide (PubChem CID 4118132) has the molecular formula C22H22Cl2N2O and a molecular weight of 401.34 g/mol. Its IUPAC name is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide
PubChem CID4118132
Molecular FormulaC22H22Cl2N2O
Molecular Weight401.34 g/mol
Exact Mass400.11
IUPAC NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C1CCCCC1
InChIInChI=1S/C22H22Cl2N2O/c1-14-11-18(19(13-25)15-7-9-17(23)10-8-15)20(24)12-21(14)26-22(27)16-5-3-2-4-6-16/h7-12,16,19H,2-6H2,1H3,(H,26,27)
InChIKeyBFYFWQHHLYQYQO-UHFFFAOYSA-N
XLogP6.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 56.48
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]cyclohexanecarboxamide?
The IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide (CID 4118132) is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C1CCCCC1.
What is the InChIKey of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide?
The InChIKey is BFYFWQHHLYQYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O/c1-14-11-18(19(13-25)15-7-9-17(23)10-8-15)20(24)12-21(14)26-22(27)16-5-3-2-4-6-16/h7-12,16,19H,2-6H2,1H3,(H,26,27).
What are the key properties of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide?
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclohexanecarboxamide has a molecular weight of 401.34 g/mol, XLogP of 6.48, 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]cyclohexanecarboxamide is sourced from PubChem (CID 4118132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).