[2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate

C38H44F3N7O6 — CID 177345847

About [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate

[2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 177345847) has the molecular formula C38H44F3N7O6 and a molecular weight of 751.81 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate
• PubChem CID: 177345847
• Molecular Formula: C38H44F3N7O6
• Molecular Weight: 751.81 g/mol
• Exact Mass: 751.33
• IUPAC Name: [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate
• SMILES: CNC(=O)COC(=O)NCc1ccc(CN2CCC(Cc3ccc(-n4c(C(=O)NCC(F)(F)F)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)CC2)cc1
• InChI: InChI=1S/C38H44F3N7O6/c1-23(2)29-17-30(32(50)18-31(29)49)34-45-46-35(36(52)44-22-38(39,40)41)48(34)28-10-8-24(9-11-28)16-25-12-14-47(15-13-25)20-27-6-4-26(5-7-27)19-43-37(53)54-21-33(51)42-3/h4-11,17-18,23,25,49-50H,12-16,19-22H2,1-3H3,(H,42,51)(H,43,53)(H,44,52)
• InChIKey: UFOGEHGILNXAIV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 170.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.81
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate?

The IUPAC name of [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate (CID 177345847) is [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate?

The canonical SMILES for [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate is CNC(=O)COC(=O)NCc1ccc(CN2CCC(Cc3ccc(-n4c(C(=O)NCC(F)(F)F)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)CC2)cc1.

What is the InChIKey of [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate?

The InChIKey is UFOGEHGILNXAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N7O6/c1-23(2)29-17-30(32(50)18-31(29)49)34-45-46-35(36(52)44-22-38(39,40)41)48(34)28-10-8-24(9-11-28)16-25-12-14-47(15-13-25)20-27-6-4-26(5-7-27)19-43-37(53)54-21-33(51)42-3/h4-11,17-18,23,25,49-50H,12-16,19-22H2,1-3H3,(H,42,51)(H,43,53)(H,44,52).

What are the key properties of [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate?

[2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 751.81 g/mol, XLogP of 5.19, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 177345847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).