(2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

C26H26ClF3N4O2 — CID 70235678

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

(2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 70235678) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is (2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• PubChem CID: 70235678
• Molecular Formula: C26H26ClF3N4O2
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.17
• IUPAC Name: (2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)Oc3ccccc3Cl)(CC1)CC2
• InChI: InChI=1S/C26H26ClF3N4O2/c1-34-21(17-6-2-3-7-18(17)26(28,29)30)32-33-22(34)25-13-10-24(11-14-25,12-15-25)16-31-23(35)36-20-9-5-4-8-19(20)27/h2-9H,10-16H2,1H3,(H,31,35)
• InChIKey: LOBAGGNNVBTZHM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 70235678) is (2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

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

The canonical SMILES for (2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)Oc3ccccc3Cl)(CC1)CC2.

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

The InChIKey is LOBAGGNNVBTZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-34-21(17-6-2-3-7-18(17)26(28,29)30)32-33-22(34)25-13-10-24(11-14-25,12-15-25)16-31-23(35)36-20-9-5-4-8-19(20)27/h2-9H,10-16H2,1H3,(H,31,35).

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

(2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate has a molecular weight of 518.97 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is sourced from PubChem (CID 70235678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).