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

C29H28F9N5O3 — CID 44622368

About 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44622368) has the molecular formula C29H28F9N5O3 and a molecular weight of 665.56 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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 44622368
• Molecular Formula: C29H28F9N5O3
• Molecular Weight: 665.56 g/mol
• Exact Mass: 665.20
• IUPAC Name: 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)(CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H27F6N5O.C2HF3O2/c1-38-21(19-4-2-3-5-20(19)27(31,32)33)36-37-22(38)25-13-10-24(11-14-25,12-15-25)16-34-23(39)35-18-8-6-17(7-9-18)26(28,29)30;3-2(4,5)1(6)7/h2-9H,10-16H2,1H3,(H2,34,35,39);(H,6,7)
• InChIKey: VDNVZROZARCGFL-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.56
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44622368) is 1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)(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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is VDNVZROZARCGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N5O.C2HF3O2/c1-38-21(19-4-2-3-5-20(19)27(31,32)33)36-37-22(38)25-13-10-24(11-14-25,12-15-25)16-34-23(39)35-18-8-6-17(7-9-18)26(28,29)30;3-2(4,5)1(6)7/h2-9H,10-16H2,1H3,(H2,34,35,39);(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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 665.56 g/mol, XLogP of 7.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44622368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).