1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea

C25H17F7N4O4 — CID 155811511

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea (PubChem CID 155811511) has the molecular formula C25H17F7N4O4 and a molecular weight of 570.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea
• PubChem CID: 155811511
• Molecular Formula: C25H17F7N4O4
• Molecular Weight: 570.42 g/mol
• Exact Mass: 570.11
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea
• SMILES: COc1ccc(-c2nnc(COc3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3F)o2)cc1
• InChI: InChI=1S/C25H17F7N4O4/c1-38-18-5-2-13(3-6-18)22-36-35-21(40-22)12-39-20-7-4-16(11-19(20)26)33-23(37)34-17-9-14(24(27,28)29)8-15(10-17)25(30,31)32/h2-11H,12H2,1H3,(H2,33,34,37)
• InChIKey: YSCXRPACUPGLEB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.42
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea (CID 155811511) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea is COc1ccc(-c2nnc(COc3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3F)o2)cc1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea?

The InChIKey is YSCXRPACUPGLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F7N4O4/c1-38-18-5-2-13(3-6-18)22-36-35-21(40-22)12-39-20-7-4-16(11-19(20)26)33-23(37)34-17-9-14(24(27,28)29)8-15(10-17)25(30,31)32/h2-11H,12H2,1H3,(H2,33,34,37).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea has a molecular weight of 570.42 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea is sourced from PubChem (CID 155811511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).