tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate

C31H40F3N7O4 — CID 138484968

About tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate

tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate (PubChem CID 138484968) has the molecular formula C31H40F3N7O4 and a molecular weight of 631.70 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate
• PubChem CID: 138484968
• Molecular Formula: C31H40F3N7O4
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.31
• IUPAC Name: tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate
• SMILES: Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(n2cc(C3OCC4(NC(=O)OC(C)(C)C)CCCC34)nn2)CC1
• InChI: InChI=1S/C31H40F3N7O4/c1-29(2,3)45-28(42)35-30-14-6-9-23(30)26(44-18-30)24-16-41(39-36-24)21-12-10-19(11-13-21)27-38-37-25(40(27)4)17-43-22-8-5-7-20(15-22)31(32,33)34/h5,7-8,15-16,19,21,23,26H,6,9-14,17-18H2,1-4H3,(H,35,42)
• InChIKey: GFZAQYZDOIFFBB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 118.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate (CID 138484968) is tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(n2cc(C3OCC4(NC(=O)OC(C)(C)C)CCCC34)nn2)CC1.

What is the InChIKey of tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate?

The InChIKey is GFZAQYZDOIFFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O4/c1-29(2,3)45-28(42)35-30-14-6-9-23(30)26(44-18-30)24-16-41(39-36-24)21-12-10-19(11-13-21)27-38-37-25(40(27)4)17-43-22-8-5-7-20(15-22)31(32,33)34/h5,7-8,15-16,19,21,23,26H,6,9-14,17-18H2,1-4H3,(H,35,42).

What are the key properties of tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate?

tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate has a molecular weight of 631.70 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate is sourced from PubChem (CID 138484968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).