N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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

C42H46F2N8O10 — CID 137158406

About N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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 137158406) has the molecular formula C42H46F2N8O10 and a molecular weight of 860.87 g/mol. Its IUPAC name is N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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: 137158406
• Molecular Formula: C42H46F2N8O10
• Molecular Weight: 860.87 g/mol
• Exact Mass: 860.33
• IUPAC Name: N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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(C(OC(CO)CO)C(F)F)c(=O)n4)CC3)cc2)cc1
• InChI: InChI=1S/C42H46F2N8O10/c1-4-45-39(58)37-49-48-36(31-19-30(23(2)3)32(55)20-33(31)56)52(37)26-7-11-28(12-8-26)61-27-9-5-25(6-10-27)40(59)50-16-13-24(14-17-50)38(57)46-34-15-18-51(42(60)47-34)41(35(43)44)62-29(21-53)22-54/h5-12,15,18-20,23-24,29,35,41,53-56H,4,13-14,16-17,21-22H2,1-3H3,(H,45,58)(H,46,47,57,60)
• InChIKey: SSLKVIJYVRXSCX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 243.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.87
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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 137158406) is N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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(C(OC(CO)CO)C(F)F)c(=O)n4)CC3)cc2)cc1.

What is the InChIKey of N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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 SSLKVIJYVRXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N8O10/c1-4-45-39(58)37-49-48-36(31-19-30(23(2)3)32(55)20-33(31)56)52(37)26-7-11-28(12-8-26)61-27-9-5-25(6-10-27)40(59)50-16-13-24(14-17-50)38(57)46-34-15-18-51(42(60)47-34)41(35(43)44)62-29(21-53)22-54/h5-12,15,18-20,23-24,29,35,41,53-56H,4,13-14,16-17,21-22H2,1-3H3,(H,45,58)(H,46,47,57,60).

What are the key properties of N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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 860.87 g/mol, XLogP of 4.19, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-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 137158406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).