N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C25H26Cl2N2O — CID 4920342

IUPACN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)C1(C)C
InChIInChI=1S/C25H26Cl2N2O/c1-14(2)10-20-23(25(20,4)5)24(30)29-22-12-21(27)18(11-15(22)3)19(13-28)16-6-8-17(26)9-7-16/h6-12,19-20,23H,1-5H3,(H,29,30)
InChIKeyAITJTURKCCCOIZ-UHFFFAOYSA-N
MW441.40 g/mol
LogP7.13
Rot. Bonds5

About N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 4920342) has the molecular formula C25H26Cl2N2O and a molecular weight of 441.40 g/mol. Its IUPAC name is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID4920342
Molecular FormulaC25H26Cl2N2O
Molecular Weight441.40 g/mol
Exact Mass440.14
IUPAC NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)C1(C)C
InChIInChI=1S/C25H26Cl2N2O/c1-14(2)10-20-23(25(20,4)5)24(30)29-22-12-21(27)18(11-15(22)3)19(13-28)16-6-8-17(26)9-7-16/h6-12,19-20,23H,1-5H3,(H,29,30)
InChIKeyAITJTURKCCCOIZ-UHFFFAOYSA-N
XLogP7.13
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 4920342) is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)C1(C)C.
What is the InChIKey of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is AITJTURKCCCOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O/c1-14(2)10-20-23(25(20,4)5)24(30)29-22-12-21(27)18(11-15(22)3)19(13-28)16-6-8-17(26)9-7-16/h6-12,19-20,23H,1-5H3,(H,29,30).
What are the key properties of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 441.40 g/mol, XLogP of 7.13, 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-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 4920342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).