1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea

C28H28ClF2N7O2S — CID 166347499

About 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea

1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea (PubChem CID 166347499) has the molecular formula C28H28ClF2N7O2S and a molecular weight of 600.10 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea
• PubChem CID: 166347499
• Molecular Formula: C28H28ClF2N7O2S
• Molecular Weight: 600.10 g/mol
• Exact Mass: 599.17
• IUPAC Name: 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea
• SMILES: CC(C)(C(=O)N1CCCC(n2cc(CNC(=O)Nc3ccc(Cl)cc3)nn2)C1)c1csc(-c2cc(F)ccc2F)n1
• InChI: InChI=1S/C28H28ClF2N7O2S/c1-28(2,24-16-41-25(34-24)22-12-18(30)7-10-23(22)31)26(39)37-11-3-4-21(15-37)38-14-20(35-36-38)13-32-27(40)33-19-8-5-17(29)6-9-19/h5-10,12,14,16,21H,3-4,11,13,15H2,1-2H3,(H2,32,33,40)
• InChIKey: DAVNGAPETJIIDQ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.10
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea (CID 166347499) is 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea is CC(C)(C(=O)N1CCCC(n2cc(CNC(=O)Nc3ccc(Cl)cc3)nn2)C1)c1csc(-c2cc(F)ccc2F)n1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea?

The InChIKey is DAVNGAPETJIIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O2S/c1-28(2,24-16-41-25(34-24)22-12-18(30)7-10-23(22)31)26(39)37-11-3-4-21(15-37)38-14-20(35-36-38)13-32-27(40)33-19-8-5-17(29)6-9-19/h5-10,12,14,16,21H,3-4,11,13,15H2,1-2H3,(H2,32,33,40).

What are the key properties of 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea?

1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea has a molecular weight of 600.10 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea is sourced from PubChem (CID 166347499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).