3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea

C26H27ClF3N5O2S — CID 4691878

About 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea

3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea (PubChem CID 4691878) has the molecular formula C26H27ClF3N5O2S and a molecular weight of 566.05 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea
• PubChem CID: 4691878
• Molecular Formula: C26H27ClF3N5O2S
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.15
• IUPAC Name: 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea
• SMILES: CC(C)N(Cc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C26H27ClF3N5O2S/c1-17(2)35(25(37)31-20-7-4-6-19(27)14-20)15-23-32-22(16-38-23)24(36)34-11-9-33(10-12-34)21-8-3-5-18(13-21)26(28,29)30/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H,31,37)
• InChIKey: AMWYIASDDHOQQD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea (CID 4691878) is 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea is CC(C)N(Cc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea?

The InChIKey is AMWYIASDDHOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O2S/c1-17(2)35(25(37)31-20-7-4-6-19(27)14-20)15-23-32-22(16-38-23)24(36)34-11-9-33(10-12-34)21-8-3-5-18(13-21)26(28,29)30/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H,31,37).

What are the key properties of 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea?

3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 566.05 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 4691878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).