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

C21H18F4N4O2S — CID 68720508

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea (PubChem CID 68720508) has the molecular formula C21H18F4N4O2S and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea
• PubChem CID: 68720508
• Molecular Formula: C21H18F4N4O2S
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.11
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-c2cnc(C3(O)CCCC3)s2)cn1)Nc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C21H18F4N4O2S/c22-14-5-4-13(21(23,24)25)9-15(14)28-19(30)29-17-6-3-12(10-26-17)16-11-27-18(32-16)20(31)7-1-2-8-20/h3-6,9-11,31H,1-2,7-8H2,(H2,26,28,29,30)
• InChIKey: GJJITNRXJBZBQM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea (CID 68720508) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea.

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

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea is O=C(Nc1ccc(-c2cnc(C3(O)CCCC3)s2)cn1)Nc1cc(C(F)(F)F)ccc1F.

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

The InChIKey is GJJITNRXJBZBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2S/c22-14-5-4-13(21(23,24)25)9-15(14)28-19(30)29-17-6-3-12(10-26-17)16-11-27-18(32-16)20(31)7-1-2-8-20/h3-6,9-11,31H,1-2,7-8H2,(H2,26,28,29,30).

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea has a molecular weight of 466.46 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea is sourced from PubChem (CID 68720508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).