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

C19H16Cl2N2O — CID 4245113

IUPACN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C1CC1
InChIInChI=1S/C19H16Cl2N2O/c1-11-8-15(16(10-22)12-4-6-14(20)7-5-12)17(21)9-18(11)23-19(24)13-2-3-13/h4-9,13,16H,2-3H2,1H3,(H,23,24)
InChIKeyCRKZDVKLSHHJBB-UHFFFAOYSA-N
MW359.26 g/mol
LogP5.31
Rot. Bonds4

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

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide (PubChem CID 4245113) has the molecular formula C19H16Cl2N2O and a molecular weight of 359.26 g/mol. Its IUPAC name is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide
PubChem CID4245113
Molecular FormulaC19H16Cl2N2O
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C1CC1
InChIInChI=1S/C19H16Cl2N2O/c1-11-8-15(16(10-22)12-4-6-14(20)7-5-12)17(21)9-18(11)23-19(24)13-2-3-13/h4-9,13,16H,2-3H2,1H3,(H,23,24)
InChIKeyCRKZDVKLSHHJBB-UHFFFAOYSA-N
XLogP5.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.31
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]cyclopropanecarboxamide?
The IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide (CID 4245113) is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C1CC1.
What is the InChIKey of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide?
The InChIKey is CRKZDVKLSHHJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O/c1-11-8-15(16(10-22)12-4-6-14(20)7-5-12)17(21)9-18(11)23-19(24)13-2-3-13/h4-9,13,16H,2-3H2,1H3,(H,23,24).
What are the key properties of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide?
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]cyclopropanecarboxamide has a molecular weight of 359.26 g/mol, XLogP of 5.31, 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]cyclopropanecarboxamide is sourced from PubChem (CID 4245113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).