[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C42H45F2N9O10 — CID 137060393

About [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 137060393) has the molecular formula C42H45F2N9O10 and a molecular weight of 873.87 g/mol. Its IUPAC name is [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
• PubChem CID: 137060393
• Molecular Formula: C42H45F2N9O10
• Molecular Weight: 873.87 g/mol
• Exact Mass: 873.33
• IUPAC Name: [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3ccc(OC(=O)Nc4ccn([C@H]5O[C@@H](CO)[C@H](O)C5(F)F)c(=O)n4)c(C)c3)CC2)cc1
• InChI: InChI=1S/C42H45F2N9O10/c1-5-45-37(58)36-49-48-35(28-19-27(22(2)3)29(55)20-30(28)56)53(36)25-8-6-24(7-9-25)38(59)51-16-14-50(15-17-51)26-10-11-31(23(4)18-26)63-41(61)47-33-12-13-52(40(60)46-33)39-42(43,44)34(57)32(21-54)62-39/h6-13,18-20,22,32,34,39,54-57H,5,14-17,21H2,1-4H3,(H,45,58)(H,46,47,60,61)/t32-,34-,39-/m0/s1
• InChIKey: WYUHZCCJUOFPIP-WQLQHLIKSA-N
• XLogP: 3.54
• TPSA: 246.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.87
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 137060393) is [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3ccc(OC(=O)Nc4ccn([C@H]5O[C@@H](CO)[C@H](O)C5(F)F)c(=O)n4)c(C)c3)CC2)cc1.

What is the InChIKey of [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is WYUHZCCJUOFPIP-WQLQHLIKSA-N. The full InChI is InChI=1S/C42H45F2N9O10/c1-5-45-37(58)36-49-48-35(28-19-27(22(2)3)29(55)20-30(28)56)53(36)25-8-6-24(7-9-25)38(59)51-16-14-50(15-17-51)26-10-11-31(23(4)18-26)63-41(61)47-33-12-13-52(40(60)46-33)39-42(43,44)34(57)32(21-54)62-39/h6-13,18-20,22,32,34,39,54-57H,5,14-17,21H2,1-4H3,(H,45,58)(H,46,47,60,61)/t32-,34-,39-/m0/s1.

What are the key properties of [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 873.87 g/mol, XLogP of 3.54, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 137060393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).