1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea

C22H19F4N3O2S — CID 25107117

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea (PubChem CID 25107117) has the molecular formula C22H19F4N3O2S and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
• PubChem CID: 25107117
• Molecular Formula: C22H19F4N3O2S
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.11
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2cnc(C3(O)CCCC3)s2)cc1)Nc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C22H19F4N3O2S/c23-16-8-5-14(22(24,25)26)11-17(16)29-20(30)28-15-6-3-13(4-7-15)18-12-27-19(32-18)21(31)9-1-2-10-21/h3-8,11-12,31H,1-2,9-10H2,(H2,28,29,30)
• InChIKey: HYFHIGJFVISWKM-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea (CID 25107117) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea.

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

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea is O=C(Nc1ccc(-c2cnc(C3(O)CCCC3)s2)cc1)Nc1cc(C(F)(F)F)ccc1F.

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

The InChIKey is HYFHIGJFVISWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2S/c23-16-8-5-14(22(24,25)26)11-17(16)29-20(30)28-15-6-3-13(4-7-15)18-12-27-19(32-18)21(31)9-1-2-10-21/h3-8,11-12,31H,1-2,9-10H2,(H2,28,29,30).

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea has a molecular weight of 465.47 g/mol, XLogP of 6.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea is sourced from PubChem (CID 25107117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).