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

C27H28ClF3N4O2 — CID 143931627

About (2-chlorophenyl) N-methyl-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-methyl-N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 143931627) has the molecular formula C27H28ClF3N4O2 and a molecular weight of 532.99 g/mol. Its IUPAC name is (2-chlorophenyl) N-methyl-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-methyl-N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• PubChem CID: 143931627
• Molecular Formula: C27H28ClF3N4O2
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.19
• IUPAC Name: (2-chlorophenyl) N-methyl-N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• SMILES: CN(CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2)C(=O)Oc1ccccc1Cl
• InChI: InChI=1S/C27H28ClF3N4O2/c1-34(24(36)37-21-10-6-5-9-20(21)28)17-25-11-14-26(15-12-25,16-13-25)23-33-32-22(35(23)2)18-7-3-4-8-19(18)27(29,30)31/h3-10H,11-17H2,1-2H3
• InChIKey: CZTAXLNKXFZJQQ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) N-methyl-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-methyl-N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 143931627) is (2-chlorophenyl) N-methyl-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-methyl-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-methyl-N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is CN(CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2)C(=O)Oc1ccccc1Cl.

What is the InChIKey of (2-chlorophenyl) N-methyl-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 CZTAXLNKXFZJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O2/c1-34(24(36)37-21-10-6-5-9-20(21)28)17-25-11-14-26(15-12-25,16-13-25)23-33-32-22(35(23)2)18-7-3-4-8-19(18)27(29,30)31/h3-10H,11-17H2,1-2H3.

What are the key properties of (2-chlorophenyl) N-methyl-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-methyl-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 532.99 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl) N-methyl-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 143931627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).