1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea

C33H36F4N6O2S — CID 131990374

About 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea

1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (PubChem CID 131990374) has the molecular formula C33H36F4N6O2S and a molecular weight of 656.75 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
• PubChem CID: 131990374
• Molecular Formula: C33H36F4N6O2S
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.26
• IUPAC Name: 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
• SMILES: CC(CCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)NC(=O)NC1SCCN1c1ccc(F)cc1C(C)C
• InChI: InChI=1S/C33H36F4N6O2S/c1-21(2)28-19-25(34)11-16-29(28)42-17-18-46-32(42)40-31(44)39-22(3)5-4-6-23-7-9-24(10-8-23)30-38-20-43(41-30)26-12-14-27(15-13-26)45-33(35,36)37/h7-16,19-22,32H,4-6,17-18H2,1-3H3,(H2,39,40,44)
• InChIKey: AZTYGPQWTZBOAN-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The IUPAC name of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (CID 131990374) is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

What is the SMILES notation for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The canonical SMILES for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is CC(CCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)NC(=O)NC1SCCN1c1ccc(F)cc1C(C)C.

What is the InChIKey of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The InChIKey is AZTYGPQWTZBOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N6O2S/c1-21(2)28-19-25(34)11-16-29(28)42-17-18-46-32(42)40-31(44)39-22(3)5-4-6-23-7-9-24(10-8-23)30-38-20-43(41-30)26-12-14-27(15-13-26)45-33(35,36)37/h7-16,19-22,32H,4-6,17-18H2,1-3H3,(H2,39,40,44).

What are the key properties of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea has a molecular weight of 656.75 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is sourced from PubChem (CID 131990374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).