1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea

C27H26F7N5O — CID 44621740

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea (PubChem CID 44621740) has the molecular formula C27H26F7N5O and a molecular weight of 569.53 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
• PubChem CID: 44621740
• Molecular Formula: C27H26F7N5O
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.20
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)(CC1)CC2
• InChI: InChI=1S/C27H26F7N5O/c1-39-21(17-4-2-3-5-18(17)26(29,30)31)37-38-22(39)25-11-8-24(9-12-25,10-13-25)15-35-23(40)36-16-6-7-20(28)19(14-16)27(32,33)34/h2-7,14H,8-13,15H2,1H3,(H2,35,36,40)
• InChIKey: YPZIIYQRMOTFSB-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea?

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea (CID 44621740) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea.

What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea?

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)(CC1)CC2.

What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea?

The InChIKey is YPZIIYQRMOTFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7N5O/c1-39-21(17-4-2-3-5-18(17)26(29,30)31)37-38-22(39)25-11-8-24(9-12-25,10-13-25)15-35-23(40)36-16-6-7-20(28)19(14-16)27(32,33)34/h2-7,14H,8-13,15H2,1H3,(H2,35,36,40).

What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea?

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea has a molecular weight of 569.53 g/mol, XLogP of 7.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea is sourced from PubChem (CID 44621740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).