[5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate

C53H58F6N10O7 — CID 136647929

About [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate

[5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 136647929) has the molecular formula C53H58F6N10O7 and a molecular weight of 1061.10 g/mol. Its IUPAC name is [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate
• PubChem CID: 136647929
• Molecular Formula: C53H58F6N10O7
• Molecular Weight: 1061.10 g/mol
• Exact Mass: 1060.44
• IUPAC Name: [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate
• SMILES: COc1cc(OC(=O)C2CCN(Cc3ccc(-n4c(C(=O)NCC(F)(F)F)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)CC2)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCCC3)cc2)cc1C(C)C
• InChI: InChI=1S/C53H58F6N10O7/c1-30(2)37-22-39(42(71)24-41(37)70)45-62-64-47(49(72)60-28-52(54,55)56)68(45)35-12-10-33(11-13-35)27-67-20-16-34(17-21-67)51(74)76-44-25-43(75-5)38(31(3)4)23-40(44)46-63-65-48(50(73)61-29-53(57,58)59)69(46)36-14-8-32(9-15-36)26-66-18-6-7-19-66/h8-15,22-25,30-31,34,70-71H,6-7,16-21,26-29H2,1-5H3,(H,60,72)(H,61,73)
• InChIKey: BCLQRKVHVYBRDD-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 202.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.10
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate?

The IUPAC name of [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate (CID 136647929) is [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate?

The canonical SMILES for [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate is COc1cc(OC(=O)C2CCN(Cc3ccc(-n4c(C(=O)NCC(F)(F)F)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)CC2)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCCC3)cc2)cc1C(C)C.

What is the InChIKey of [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate?

The InChIKey is BCLQRKVHVYBRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58F6N10O7/c1-30(2)37-22-39(42(71)24-41(37)70)45-62-64-47(49(72)60-28-52(54,55)56)68(45)35-12-10-33(11-13-35)27-67-20-16-34(17-21-67)51(74)76-44-25-43(75-5)38(31(3)4)23-40(44)46-63-65-48(50(73)61-29-53(57,58)59)69(46)36-14-8-32(9-15-36)26-66-18-6-7-19-66/h8-15,22-25,30-31,34,70-71H,6-7,16-21,26-29H2,1-5H3,(H,60,72)(H,61,73).

What are the key properties of [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate?

[5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 1061.10 g/mol, XLogP of 8.85, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-4-propan-2-yl-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-3-yl]phenyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 136647929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).