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

C30H30F9N5O4 — CID 44622370

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

1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44622370) has the molecular formula C30H30F9N5O4 and a molecular weight of 695.58 g/mol. Its IUPAC name is 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 44622370
• Molecular Formula: C30H30F9N5O4
• Molecular Weight: 695.58 g/mol
• Exact Mass: 695.22
• IUPAC Name: 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)NCc3ccccc3OC(F)(F)F)(CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29F6N5O2.C2HF3O2/c1-39-22(19-7-3-4-8-20(19)27(29,30)31)37-38-23(39)26-13-10-25(11-14-26,12-15-26)17-36-24(40)35-16-18-6-2-5-9-21(18)41-28(32,33)34;3-2(4,5)1(6)7/h2-9H,10-17H2,1H3,(H2,35,36,40);(H,6,7)
• InChIKey: WEIQLGQRLNJVSN-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.58
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 44622370) is 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)NCc3ccccc3OC(F)(F)F)(CC1)CC2.O=C(O)C(F)(F)F.

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

The InChIKey is WEIQLGQRLNJVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N5O2.C2HF3O2/c1-39-22(19-7-3-4-8-20(19)27(29,30)31)37-38-23(39)26-13-10-25(11-14-26,12-15-26)17-36-24(40)35-16-18-6-2-5-9-21(18)41-28(32,33)34;3-2(4,5)1(6)7/h2-9H,10-17H2,1H3,(H2,35,36,40);(H,6,7).

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

1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 695.58 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44622370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).