3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea

C21H19F4N3OS — CID 177198584

About 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea

3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 177198584) has the molecular formula C21H19F4N3OS and a molecular weight of 437.46 g/mol. Its IUPAC name is 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
• PubChem CID: 177198584
• Molecular Formula: C21H19F4N3OS
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.12
• IUPAC Name: 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
• SMILES: CN(CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ncc(Cc2cccc(F)c2)s1
• InChI: InChI=1S/C21H19F4N3OS/c1-28(10-9-14-5-7-16(8-6-14)21(23,24)25)20(29)27-19-26-13-18(30-19)12-15-3-2-4-17(22)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,26,27,29)
• InChIKey: ZGCSSPMJJFWWJQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?

The IUPAC name of 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 177198584) is 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.

What is the SMILES notation for 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?

The canonical SMILES for 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is CN(CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ncc(Cc2cccc(F)c2)s1.

What is the InChIKey of 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?

The InChIKey is ZGCSSPMJJFWWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3OS/c1-28(10-9-14-5-7-16(8-6-14)21(23,24)25)20(29)27-19-26-13-18(30-19)12-15-3-2-4-17(22)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,26,27,29).

What are the key properties of 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?

3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 437.46 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 177198584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).