2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide

C23H18Cl2FN3O — CID 159045454

IUPAC2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
SMILESCc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccc(Cl)c(F)c3N)cc2Cl)cc1
InChIInChI=1S/C23H18Cl2FN3O/c1-12-3-5-14(6-4-12)17(11-27)16-9-13(2)20(10-19(16)25)29-23(30)15-7-8-18(24)21(26)22(15)28/h3-10,17H,28H2,1-2H3,(H,29,30)
InChIKeyZAKZLTJXCHQRDJ-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.24
Rot. Bonds4

About 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide

2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide (PubChem CID 159045454) has the molecular formula C23H18Cl2FN3O and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
PubChem CID159045454
Molecular FormulaC23H18Cl2FN3O
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
SMILESCc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccc(Cl)c(F)c3N)cc2Cl)cc1
InChIInChI=1S/C23H18Cl2FN3O/c1-12-3-5-14(6-4-12)17(11-27)16-9-13(2)20(10-19(16)25)29-23(30)15-7-8-18(24)21(26)22(15)28/h3-10,17H,28H2,1-2H3,(H,29,30)
InChIKeyZAKZLTJXCHQRDJ-UHFFFAOYSA-N
XLogP6.24
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 157249814
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-hydroxybenzamide;2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3,4-dihydroxybenzamide;4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2,3-dihydroxybenzamide;4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-hydroxy-2-sulfanylbenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2,5-dihydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-2,3-dihydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 167553018
2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen
CID 160891337
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257531
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
N-(4-amino-5-chloro-2-methylphenyl)-2-fluoro-4-methylbenzamide
CID 104667653
N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
CID 126963491
2-[4-[[5-amino-6-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544618

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide?
The IUPAC name of 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide (CID 159045454) is 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide.
What is the SMILES notation for 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide?
The canonical SMILES for 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide is Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccc(Cl)c(F)c3N)cc2Cl)cc1.
What is the InChIKey of 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide?
The InChIKey is ZAKZLTJXCHQRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O/c1-12-3-5-14(6-4-12)17(11-27)16-9-13(2)20(10-19(16)25)29-23(30)15-7-8-18(24)21(26)22(15)28/h3-10,17H,28H2,1-2H3,(H,29,30).
What are the key properties of 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide?
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide has a molecular weight of 442.32 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide is sourced from PubChem (CID 159045454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).