(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one

C54H56F6N4O6S — CID 22498467

About (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one

(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 22498467) has the molecular formula C54H56F6N4O6S and a molecular weight of 1003.12 g/mol. Its IUPAC name is (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
• PubChem CID: 22498467
• Molecular Formula: C54H56F6N4O6S
• Molecular Weight: 1003.12 g/mol
• Exact Mass: 1002.38
• IUPAC Name: (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCC(N4CCCC4)CC3)c(-c3ccc4c(c3)CCOO4)c2C(F)(F)F)c(C(F)(F)F)c1-c1ccc2c(c1)CCOO2)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C54H56F6N4O6S/c55-53(56,57)51-45(13-7-35(49(51)39-5-11-43-37(33-39)21-31-67-69-43)9-15-47(65)63-27-17-41(18-28-63)61-23-1-2-24-61)71-46-14-8-36(10-16-48(66)64-29-19-42(20-30-64)62-25-3-4-26-62)50(52(46)54(58,59)60)40-6-12-44-38(34-40)22-32-68-70-44/h5-16,33-34,41-42H,1-4,17-32H2/b15-9+,16-10+
• InChIKey: YJVIIKPDHBTXHK-KAVGSWPWSA-N
• XLogP: 11.14
• TPSA: 84.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.12
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one (CID 22498467) is (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCC(N4CCCC4)CC3)c(-c3ccc4c(c3)CCOO4)c2C(F)(F)F)c(C(F)(F)F)c1-c1ccc2c(c1)CCOO2)N1CCC(N2CCCC2)CC1.

What is the InChIKey of (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?

The InChIKey is YJVIIKPDHBTXHK-KAVGSWPWSA-N. The full InChI is InChI=1S/C54H56F6N4O6S/c55-53(56,57)51-45(13-7-35(49(51)39-5-11-43-37(33-39)21-31-67-69-43)9-15-47(65)63-27-17-41(18-28-63)61-23-1-2-24-61)71-46-14-8-36(10-16-48(66)64-29-19-42(20-30-64)62-25-3-4-26-62)50(52(46)54(58,59)60)40-6-12-44-38(34-40)22-32-68-70-44/h5-16,33-34,41-42H,1-4,17-32H2/b15-9+,16-10+.

What are the key properties of (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?

(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 1003.12 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 22498467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).