ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate

C52H50F6N2O10S — CID 87973766

About ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate

ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 87973766) has the molecular formula C52H50F6N2O10S and a molecular weight of 1009.03 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate
• PubChem CID: 87973766
• Molecular Formula: C52H50F6N2O10S
• Molecular Weight: 1009.03 g/mol
• Exact Mass: 1008.31
• IUPAC Name: ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)/C=C/c2c(-c3ccc4c(c3)CCOO4)ccc(Sc3ccc(-c4ccc5c(c4)CCOO5)c(/C=C/C(=O)N4CCCC(C(=O)OCC)C4)c3C(F)(F)F)c2C(F)(F)F)C1
• InChI: InChI=1S/C52H50F6N2O10S/c1-3-65-49(63)35-7-5-23-59(29-35)45(61)19-13-39-37(31-9-15-41-33(27-31)21-25-67-69-41)11-17-43(47(39)51(53,54)55)71-44-18-12-38(32-10-16-42-34(28-32)22-26-68-70-42)40(48(44)52(56,57)58)14-20-46(62)60-24-6-8-36(30-60)50(64)66-4-2/h9-20,27-28,35-36H,3-8,21-26,29-30H2,1-2H3/b19-13+,20-14+
• InChIKey: QMEBIZAXJBEMLI-IWGRKNQJSA-N
• XLogP: 10.57
• TPSA: 130.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.03
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate (CID 87973766) is ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)/C=C/c2c(-c3ccc4c(c3)CCOO4)ccc(Sc3ccc(-c4ccc5c(c4)CCOO5)c(/C=C/C(=O)N4CCCC(C(=O)OCC)C4)c3C(F)(F)F)c2C(F)(F)F)C1.

What is the InChIKey of ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate?

The InChIKey is QMEBIZAXJBEMLI-IWGRKNQJSA-N. The full InChI is InChI=1S/C52H50F6N2O10S/c1-3-65-49(63)35-7-5-23-59(29-35)45(61)19-13-39-37(31-9-15-41-33(27-31)21-25-67-69-41)11-17-43(47(39)51(53,54)55)71-44-18-12-38(32-10-16-42-34(28-32)22-26-68-70-42)40(48(44)52(56,57)58)14-20-46(62)60-24-6-8-36(30-60)50(64)66-4-2/h9-20,27-28,35-36H,3-8,21-26,29-30H2,1-2H3/b19-13+,20-14+.

What are the key properties of ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate?

ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 1009.03 g/mol, XLogP of 10.57, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 87973766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).