[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate

C35H40N6O7 — CID 140674341

About [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate

[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate (PubChem CID 140674341) has the molecular formula C35H40N6O7 and a molecular weight of 656.74 g/mol. Its IUPAC name is [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate
• PubChem CID: 140674341
• Molecular Formula: C35H40N6O7
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.30
• IUPAC Name: [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate
• SMILES: CCNC(=O)OC1CCN(C(=O)c2ccc(Oc3ccc(-n4c(C(=O)NCC)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)cc2)CC1
• InChI: InChI=1S/C35H40N6O7/c1-5-36-33(44)32-39-38-31(28-19-27(21(3)4)29(42)20-30(28)43)41(32)23-9-13-25(14-10-23)47-24-11-7-22(8-12-24)34(45)40-17-15-26(16-18-40)48-35(46)37-6-2/h7-14,19-21,26,42-43H,5-6,15-18H2,1-4H3,(H,36,44)(H,37,46)
• InChIKey: YZVFTTIYTWXORR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 168.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate?

The IUPAC name of [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate (CID 140674341) is [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate.

What is the SMILES notation for [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate?

The canonical SMILES for [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate is CCNC(=O)OC1CCN(C(=O)c2ccc(Oc3ccc(-n4c(C(=O)NCC)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)cc2)CC1.

What is the InChIKey of [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate?

The InChIKey is YZVFTTIYTWXORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O7/c1-5-36-33(44)32-39-38-31(28-19-27(21(3)4)29(42)20-30(28)43)41(32)23-9-13-25(14-10-23)47-24-11-7-22(8-12-24)34(45)40-17-15-26(16-18-40)48-35(46)37-6-2/h7-14,19-21,26,42-43H,5-6,15-18H2,1-4H3,(H,36,44)(H,37,46).

What are the key properties of [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate?

[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate has a molecular weight of 656.74 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate is sourced from PubChem (CID 140674341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).