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

C18H15Cl3N2O — CID 94830986

IUPAC3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
SMILESCc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCl
InChIInChI=1S/C18H15Cl3N2O/c1-11-8-14(15(10-22)12-2-4-13(20)5-3-12)16(21)9-17(11)23-18(24)6-7-19/h2-5,8-9,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyUNOCIOGZZARBGF-OAHLLOKOSA-N
MW381.69 g/mol
LogP5.52
Rot. Bonds5

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

3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide (PubChem CID 94830986) has the molecular formula C18H15Cl3N2O and a molecular weight of 381.69 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
PubChem CID94830986
Molecular FormulaC18H15Cl3N2O
Molecular Weight381.69 g/mol
Exact Mass380.02
IUPAC Name3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
SMILESCc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCl
InChIInChI=1S/C18H15Cl3N2O/c1-11-8-14(15(10-22)12-2-4-13(20)5-3-12)16(21)9-17(11)23-18(24)6-7-19/h2-5,8-9,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyUNOCIOGZZARBGF-OAHLLOKOSA-N
XLogP5.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide?
The IUPAC name of 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide (CID 94830986) is 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide?
The canonical SMILES for 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide is Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCl.
What is the InChIKey of 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide?
The InChIKey is UNOCIOGZZARBGF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15Cl3N2O/c1-11-8-14(15(10-22)12-2-4-13(20)5-3-12)16(21)9-17(11)23-18(24)6-7-19/h2-5,8-9,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide?
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide has a molecular weight of 381.69 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide is sourced from PubChem (CID 94830986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).