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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate

C52H50F6N2O10S — CID 22498250

IUPACethyl 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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCCC(C(=O)OCC)C4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C1
InChIInChI=1S/C52H50F6N2O10S/c1-3-65-49(63)37-7-5-23-59(29-37)43(61)19-13-31-11-17-41(47(51(53,54)55)45(31)35-9-15-39-33(27-35)21-25-67-69-39)71-42-18-12-32(14-20-44(62)60-24-6-8-38(30-60)50(64)66-4-2)46(48(42)52(56,57)58)36-10-16-40-34(28-36)22-26-68-70-40/h9-20,27-28,37-38H,3-8,21-26,29-30H2,1-2H3/b19-13+,20-14+
InChIKeyLYZSZOSLUCSAIK-IWGRKNQJSA-N
MW1009.03 g/mol
LogP10.57
Rot. Bonds12

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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 22498250) 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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate
PubChem CID22498250
Molecular FormulaC52H50F6N2O10S
Molecular Weight1009.03 g/mol
Exact Mass1008.31
IUPAC Nameethyl 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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCCC(C(=O)OCC)C4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C1
InChIInChI=1S/C52H50F6N2O10S/c1-3-65-49(63)37-7-5-23-59(29-37)43(61)19-13-31-11-17-41(47(51(53,54)55)45(31)35-9-15-39-33(27-35)21-25-67-69-39)71-42-18-12-32(14-20-44(62)60-24-6-8-38(30-60)50(64)66-4-2)46(48(42)52(56,57)58)36-10-16-40-34(28-36)22-26-68-70-40/h9-20,27-28,37-38H,3-8,21-26,29-30H2,1-2H3/b19-13+,20-14+
InChIKeyLYZSZOSLUCSAIK-IWGRKNQJSA-N
XLogP10.57
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.03
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate with MolForge

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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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate (CID 22498250) 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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCCC(C(=O)OCC)C4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C1.
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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is LYZSZOSLUCSAIK-IWGRKNQJSA-N. The full InChI is InChI=1S/C52H50F6N2O10S/c1-3-65-49(63)37-7-5-23-59(29-37)43(61)19-13-31-11-17-41(47(51(53,54)55)45(31)35-9-15-39-33(27-35)21-25-67-69-39)71-42-18-12-32(14-20-44(62)60-24-6-8-38(30-60)50(64)66-4-2)46(48(42)52(56,57)58)36-10-16-40-34(28-36)22-26-68-70-40/h9-20,27-28,37-38H,3-8,21-26,29-30H2,1-2H3/b19-13+,20-14+.
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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-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-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(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-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 22498250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).