3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide

C21H20Cl3N3O2 — CID 87912969

About 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide

3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide (PubChem CID 87912969) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
• PubChem CID: 87912969
• Molecular Formula: C21H20Cl3N3O2
• Molecular Weight: 452.77 g/mol
• Exact Mass: 451.06
• IUPAC Name: 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(-c2c(Cl)cccc2Cl)c(Cl)c1)C(=O)N(C)C#N
• InChI: InChI=1S/C21H20Cl3N3O2/c1-12(2)9-18(21(29)27(3)11-25)26-20(28)13-7-8-14(17(24)10-13)19-15(22)5-4-6-16(19)23/h4-8,10,12,18H,9H2,1-3H3,(H,26,28)/t18-/m0/s1
• InChIKey: KGIFYAXJIRSXJP-SFHVURJKSA-N
• XLogP: 5.40
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.77
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide?

The IUPAC name of 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide (CID 87912969) is 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide.

What is the SMILES notation for 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide?

The canonical SMILES for 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2c(Cl)cccc2Cl)c(Cl)c1)C(=O)N(C)C#N.

What is the InChIKey of 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide?

The InChIKey is KGIFYAXJIRSXJP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c1-12(2)9-18(21(29)27(3)11-25)26-20(28)13-7-8-14(17(24)10-13)19-15(22)5-4-6-16(19)23/h4-8,10,12,18H,9H2,1-3H3,(H,26,28)/t18-/m0/s1.

What are the key properties of 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide?

3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide has a molecular weight of 452.77 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide is sourced from PubChem (CID 87912969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).