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

C52H50F6N2O10S — CID 22498504

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

ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 22498504) has the molecular formula C52H50F6N2O10S and a molecular weight of 1009.03 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
• PubChem CID: 22498504
• Molecular Formula: C52H50F6N2O10S
• Molecular Weight: 1009.03 g/mol
• Exact Mass: 1008.31
• IUPAC Name: ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)OCC)CC4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)CC1
• InChI: InChI=1S/C52H50F6N2O10S/c1-3-65-49(63)33-17-23-59(24-18-33)43(61)15-9-31-7-13-41(47(51(53,54)55)45(31)37-5-11-39-35(29-37)21-27-67-69-39)71-42-14-8-32(10-16-44(62)60-25-19-34(20-26-60)50(64)66-4-2)46(48(42)52(56,57)58)38-6-12-40-36(30-38)22-28-68-70-40/h5-16,29-30,33-34H,3-4,17-28H2,1-2H3/b15-9+,16-10+
• InChIKey: JTRQBMXCLBMXBN-KAVGSWPWSA-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-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate (CID 22498504) is ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)OCC)CC4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)CC1.

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

The InChIKey is JTRQBMXCLBMXBN-KAVGSWPWSA-N. The full InChI is InChI=1S/C52H50F6N2O10S/c1-3-65-49(63)33-17-23-59(24-18-33)43(61)15-9-31-7-13-41(47(51(53,54)55)45(31)37-5-11-39-35(29-37)21-27-67-69-39)71-42-14-8-32(10-16-44(62)60-25-19-34(20-26-60)50(64)66-4-2)46(48(42)52(56,57)58)38-6-12-40-36(30-38)22-28-68-70-40/h5-16,29-30,33-34H,3-4,17-28H2,1-2H3/b15-9+,16-10+.

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

ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-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-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 22498504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).