N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide

C28H27Cl2FN6O2S — CID 166344457

About N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide

N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 166344457) has the molecular formula C28H27Cl2FN6O2S and a molecular weight of 601.54 g/mol. Its IUPAC name is N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
• PubChem CID: 166344457
• Molecular Formula: C28H27Cl2FN6O2S
• Molecular Weight: 601.54 g/mol
• Exact Mass: 600.13
• IUPAC Name: N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)NCc4cn(Cc5ccc(Cl)cc5Cl)nn4)CC3)s2)c(F)c1
• InChI: InChI=1S/C28H27Cl2FN6O2S/c1-16-3-6-22(24(31)11-16)27-33-17(2)25(40-27)28(39)36-9-7-18(8-10-36)26(38)32-13-21-15-37(35-34-21)14-19-4-5-20(29)12-23(19)30/h3-6,11-12,15,18H,7-10,13-14H2,1-2H3,(H,32,38)
• InChIKey: YORHPUBNRRFJRS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide?

The IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide (CID 166344457) is N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide is Cc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)NCc4cn(Cc5ccc(Cl)cc5Cl)nn4)CC3)s2)c(F)c1.

What is the InChIKey of N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide?

The InChIKey is YORHPUBNRRFJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN6O2S/c1-16-3-6-22(24(31)11-16)27-33-17(2)25(40-27)28(39)36-9-7-18(8-10-36)26(38)32-13-21-15-37(35-34-21)14-19-4-5-20(29)12-23(19)30/h3-6,11-12,15,18H,7-10,13-14H2,1-2H3,(H,32,38).

What are the key properties of N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide?

N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 601.54 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 166344457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).