tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate

C27H36F3N7O4 — CID 155261057

About tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate

tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate (PubChem CID 155261057) has the molecular formula C27H36F3N7O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate
• PubChem CID: 155261057
• Molecular Formula: C27H36F3N7O4
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.28
• IUPAC Name: tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate
• SMILES: Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(n2cc(COCCNC(=O)OC(C)(C)C)nn2)CC1
• InChI: InChI=1S/C27H36F3N7O4/c1-26(2,3)41-25(38)31-12-13-39-16-20-15-37(35-32-20)21-10-8-18(9-11-21)24-34-33-23(36(24)4)17-40-22-7-5-6-19(14-22)27(28,29)30/h5-7,14-15,18,21H,8-13,16-17H2,1-4H3,(H,31,38)
• InChIKey: UNLBRRNEMLGIQN-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 118.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate (CID 155261057) is tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(n2cc(COCCNC(=O)OC(C)(C)C)nn2)CC1.

What is the InChIKey of tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate?

The InChIKey is UNLBRRNEMLGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O4/c1-26(2,3)41-25(38)31-12-13-39-16-20-15-37(35-32-20)21-10-8-18(9-11-21)24-34-33-23(36(24)4)17-40-22-7-5-6-19(14-22)27(28,29)30/h5-7,14-15,18,21H,8-13,16-17H2,1-4H3,(H,31,38).

What are the key properties of tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate?

tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate has a molecular weight of 579.62 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 155261057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).