1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea

C24H24F7N3O4 — CID 167180704

About 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea

1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea (PubChem CID 167180704) has the molecular formula C24H24F7N3O4 and a molecular weight of 551.46 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
• PubChem CID: 167180704
• Molecular Formula: C24H24F7N3O4
• Molecular Weight: 551.46 g/mol
• Exact Mass: 551.17
• IUPAC Name: 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
• SMILES: CC1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2F)C(Oc2ccccc2C2(C(F)(F)F)CCO2)N1
• InChI: InChI=1S/C24H24F7N3O4/c1-13-6-8-18(34-21(35)33-17-9-7-14(12-16(17)25)38-24(29,30)31)20(32-13)37-19-5-3-2-4-15(19)22(10-11-36-22)23(26,27)28/h2-5,7,9,12-13,18,20,32H,6,8,10-11H2,1H3,(H2,33,34,35)
• InChIKey: XZBIEISHXSKCMD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 80.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?

The IUPAC name of 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea (CID 167180704) is 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea.

What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?

The canonical SMILES for 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea is CC1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2F)C(Oc2ccccc2C2(C(F)(F)F)CCO2)N1.

What is the InChIKey of 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?

The InChIKey is XZBIEISHXSKCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F7N3O4/c1-13-6-8-18(34-21(35)33-17-9-7-14(12-16(17)25)38-24(29,30)31)20(32-13)37-19-5-3-2-4-15(19)22(10-11-36-22)23(26,27)28/h2-5,7,9,12-13,18,20,32H,6,8,10-11H2,1H3,(H2,33,34,35).

What are the key properties of 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?

1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea has a molecular weight of 551.46 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea is sourced from PubChem (CID 167180704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).