1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea

C24H17ClF4N6O2 — CID 127046168

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 127046168) has the molecular formula C24H17ClF4N6O2 and a molecular weight of 532.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea
• PubChem CID: 127046168
• Molecular Formula: C24H17ClF4N6O2
• Molecular Weight: 532.89 g/mol
• Exact Mass: 532.10
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc(-c3nncn3C3CC3)c2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H17ClF4N6O2/c25-18-5-1-13(9-17(18)24(27,28)29)32-23(36)33-14-2-6-21(19(26)10-14)37-16-7-8-30-20(11-16)22-34-31-12-35(22)15-3-4-15/h1-2,5-12,15H,3-4H2,(H2,32,33,36)
• InChIKey: DGOVAWXLTWUHMP-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.89
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 127046168) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea is O=C(Nc1ccc(Oc2ccnc(-c3nncn3C3CC3)c2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The InChIKey is DGOVAWXLTWUHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N6O2/c25-18-5-1-13(9-17(18)24(27,28)29)32-23(36)33-14-2-6-21(19(26)10-14)37-16-7-8-30-20(11-16)22-34-31-12-35(22)15-3-4-15/h1-2,5-12,15H,3-4H2,(H2,32,33,36).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 532.89 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 127046168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).