benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate

C27H23F3N4O3 — CID 90438212

About benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate

benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate (PubChem CID 90438212) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate
• PubChem CID: 90438212
• Molecular Formula: C27H23F3N4O3
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.17
• IUPAC Name: benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate
• SMILES: O=C(NC1(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1)OCc1ccccc1
• InChI: InChI=1S/C27H23F3N4O3/c28-27(29,30)37-23-12-10-22(11-13-23)34-18-31-24(33-34)21-8-6-19(7-9-21)16-26(14-15-26)32-25(35)36-17-20-4-2-1-3-5-20/h1-13,18H,14-17H2,(H,32,35)
• InChIKey: XQNQXOBVDQWPDL-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate?

The IUPAC name of benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate (CID 90438212) is benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate.

What is the SMILES notation for benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate?

The canonical SMILES for benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate is O=C(NC1(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate?

The InChIKey is XQNQXOBVDQWPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c28-27(29,30)37-23-12-10-22(11-13-23)34-18-31-24(33-34)21-8-6-19(7-9-21)16-26(14-15-26)32-25(35)36-17-20-4-2-1-3-5-20/h1-13,18H,14-17H2,(H,32,35).

What are the key properties of benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate?

benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate has a molecular weight of 508.50 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate is sourced from PubChem (CID 90438212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).