N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide

C42H44F2N8O10 — CID 137126592

About N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide (PubChem CID 137126592) has the molecular formula C42H44F2N8O10 and a molecular weight of 858.86 g/mol. Its IUPAC name is N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide
• PubChem CID: 137126592
• Molecular Formula: C42H44F2N8O10
• Molecular Weight: 858.86 g/mol
• Exact Mass: 858.31
• IUPAC Name: N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC(C(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)CC3)cc2)cc1
• InChI: InChI=1S/C42H44F2N8O10/c1-4-45-38(58)36-49-48-35(29-19-28(22(2)3)30(54)20-31(29)55)52(36)25-7-11-27(12-8-25)61-26-9-5-24(6-10-26)39(59)50-16-13-23(14-17-50)37(57)46-33-15-18-51(41(60)47-33)40-42(43,44)34(56)32(21-53)62-40/h5-12,15,18-20,22-23,32,34,40,53-56H,4,13-14,16-17,21H2,1-3H3,(H,45,58)(H,46,47,57,60)
• InChIKey: XHISCWJSAIVNLV-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 243.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.86
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide (CID 137126592) is N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC(C(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)CC3)cc2)cc1.

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

The InChIKey is XHISCWJSAIVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N8O10/c1-4-45-38(58)36-49-48-35(29-19-28(22(2)3)30(54)20-31(29)55)52(36)25-7-11-27(12-8-25)61-26-9-5-24(6-10-26)39(59)50-16-13-23(14-17-50)37(57)46-33-15-18-51(41(60)47-33)40-42(43,44)34(56)32(21-53)62-40/h5-12,15,18-20,22-23,32,34,40,53-56H,4,13-14,16-17,21H2,1-3H3,(H,45,58)(H,46,47,57,60).

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

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide has a molecular weight of 858.86 g/mol, XLogP of 3.94, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 137126592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).