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

C31H30F3N7O — CID 44621944

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

1-(3-cyano-4-pyrrol-1-ylphenyl)-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea (PubChem CID 44621944) has the molecular formula C31H30F3N7O and a molecular weight of 573.62 g/mol. Its IUPAC name is 1-(3-cyano-4-pyrrol-1-ylphenyl)-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-(3-cyano-4-pyrrol-1-ylphenyl)-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
• PubChem CID: 44621944
• Molecular Formula: C31H30F3N7O
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.25
• IUPAC Name: 1-(3-cyano-4-pyrrol-1-ylphenyl)-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(-n4cccc4)c(C#N)c3)(CC1)CC2
• InChI: InChI=1S/C31H30F3N7O/c1-40-26(23-6-2-3-7-24(23)31(32,33)34)38-39-27(40)30-13-10-29(11-14-30,12-15-30)20-36-28(42)37-22-8-9-25(21(18-22)19-35)41-16-4-5-17-41/h2-9,16-18H,10-15,20H2,1H3,(H2,36,37,42)
• InChIKey: BMIUKWYGTYUAFJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 100.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-pyrrol-1-ylphenyl)-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-(3-cyano-4-pyrrol-1-ylphenyl)-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea (CID 44621944) is 1-(3-cyano-4-pyrrol-1-ylphenyl)-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-(3-cyano-4-pyrrol-1-ylphenyl)-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-(3-cyano-4-pyrrol-1-ylphenyl)-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(-n4cccc4)c(C#N)c3)(CC1)CC2.

What is the InChIKey of 1-(3-cyano-4-pyrrol-1-ylphenyl)-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 BMIUKWYGTYUAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O/c1-40-26(23-6-2-3-7-24(23)31(32,33)34)38-39-27(40)30-13-10-29(11-14-30,12-15-30)20-36-28(42)37-22-8-9-25(21(18-22)19-35)41-16-4-5-17-41/h2-9,16-18H,10-15,20H2,1H3,(H2,36,37,42).

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

1-(3-cyano-4-pyrrol-1-ylphenyl)-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 573.62 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyano-4-pyrrol-1-ylphenyl)-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 44621944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).