[2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate

C50H48F6N8O6S2 — CID 123256032

About [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate

[2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate (PubChem CID 123256032) has the molecular formula C50H48F6N8O6S2 and a molecular weight of 1035.11 g/mol. Its IUPAC name is [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
• PubChem CID: 123256032
• Molecular Formula: C50H48F6N8O6S2
• Molecular Weight: 1035.11 g/mol
• Exact Mass: 1034.30
• IUPAC Name: [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
• SMILES: CCOC(=O)C(OC(=O)C(C)(C)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3)s2)CC1
• InChI: InChI=1S/C50H48F6N8O6S2/c1-4-69-46(65)45(63-17-13-29(14-18-63)43-57-25-40(71-43)28-7-11-33(12-8-28)60-49(68)62-42-37(55)21-31(51)22-38(42)56)70-47(66)50(2,3)64-19-15-30(16-20-64)44-58-26-41(72-44)27-5-9-32(10-6-27)59-48(67)61-39-24-35(53)34(52)23-36(39)54/h5-12,21-26,29-30,45H,4,13-20H2,1-3H3,(H2,59,61,67)(H2,60,62,68)
• InChIKey: KGBMFZCMLATZKB-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 167.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.11
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?

The IUPAC name of [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate (CID 123256032) is [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate.

What is the SMILES notation for [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?

The canonical SMILES for [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate is CCOC(=O)C(OC(=O)C(C)(C)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3)s2)CC1.

What is the InChIKey of [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?

The InChIKey is KGBMFZCMLATZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48F6N8O6S2/c1-4-69-46(65)45(63-17-13-29(14-18-63)43-57-25-40(71-43)28-7-11-33(12-8-28)60-49(68)62-42-37(55)21-31(51)22-38(42)56)70-47(66)50(2,3)64-19-15-30(16-20-64)44-58-26-41(72-44)27-5-9-32(10-6-27)59-48(67)61-39-24-35(53)34(52)23-36(39)54/h5-12,21-26,29-30,45H,4,13-20H2,1-3H3,(H2,59,61,67)(H2,60,62,68).

What are the key properties of [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?

[2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate has a molecular weight of 1035.11 g/mol, XLogP of 11.33, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 123256032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).