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

C28H28ClF3N6O — CID 44622075

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

1-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea (PubChem CID 44622075) has the molecular formula C28H28ClF3N6O and a molecular weight of 557.02 g/mol. Its IUPAC name is 1-[(2-chloro-4-cyanophenyl)methyl]-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-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
• PubChem CID: 44622075
• Molecular Formula: C28H28ClF3N6O
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.20
• IUPAC Name: 1-[(2-chloro-4-cyanophenyl)methyl]-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)NCc3ccc(C#N)cc3Cl)(CC1)CC2
• InChI: InChI=1S/C28H28ClF3N6O/c1-38-23(20-4-2-3-5-21(20)28(30,31)32)36-37-24(38)27-11-8-26(9-12-27,10-13-27)17-35-25(39)34-16-19-7-6-18(15-33)14-22(19)29/h2-7,14H,8-13,16-17H2,1H3,(H2,34,35,39)
• InChIKey: QFGFJKVKENDMNG-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-cyanophenyl)methyl]-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-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea (CID 44622075) is 1-[(2-chloro-4-cyanophenyl)methyl]-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-[(2-chloro-4-cyanophenyl)methyl]-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-[(2-chloro-4-cyanophenyl)methyl]-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)NCc3ccc(C#N)cc3Cl)(CC1)CC2.

What is the InChIKey of 1-[(2-chloro-4-cyanophenyl)methyl]-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 QFGFJKVKENDMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O/c1-38-23(20-4-2-3-5-21(20)28(30,31)32)36-37-24(38)27-11-8-26(9-12-27,10-13-27)17-35-25(39)34-16-19-7-6-18(15-33)14-22(19)29/h2-7,14H,8-13,16-17H2,1H3,(H2,34,35,39).

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

1-[(2-chloro-4-cyanophenyl)methyl]-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 557.02 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-4-cyanophenyl)methyl]-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 44622075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).