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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide

C50H48F6N4O8S — CID 22498228

IUPAC1-[(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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)NC)CC4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)CC1
InChIInChI=1S/C50H48F6N4O8S/c1-57-47(63)31-15-21-59(22-16-31)41(61)13-7-29-5-11-39(45(49(51,52)53)43(29)35-3-9-37-33(27-35)19-25-65-67-37)69-40-12-6-30(8-14-42(62)60-23-17-32(18-24-60)48(64)58-2)44(46(40)50(54,55)56)36-4-10-38-34(28-36)20-26-66-68-38/h3-14,27-28,31-32H,15-26H2,1-2H3,(H,57,63)(H,58,64)/b13-7+,14-8+
InChIKeyATDZTBFLTGDLHR-FNCQTZNRSA-N
MW979.01 g/mol
LogP8.94
Rot. Bonds10

About 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide

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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide (PubChem CID 22498228) has the molecular formula C50H48F6N4O8S and a molecular weight of 979.01 g/mol. Its IUPAC name is 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide
PubChem CID22498228
Molecular FormulaC50H48F6N4O8S
Molecular Weight979.01 g/mol
Exact Mass978.31
IUPAC Name1-[(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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)NC)CC4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)CC1
InChIInChI=1S/C50H48F6N4O8S/c1-57-47(63)31-15-21-59(22-16-31)41(61)13-7-29-5-11-39(45(49(51,52)53)43(29)35-3-9-37-33(27-35)19-25-65-67-37)69-40-12-6-30(8-14-42(62)60-23-17-32(18-24-60)48(64)58-2)44(46(40)50(54,55)56)36-4-10-38-34(28-36)20-26-66-68-38/h3-14,27-28,31-32H,15-26H2,1-2H3,(H,57,63)(H,58,64)/b13-7+,14-8+
InChIKeyATDZTBFLTGDLHR-FNCQTZNRSA-N
XLogP8.94
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.01
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide (CID 22498228) is 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)NC)CC4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)CC1.
What is the InChIKey of 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is ATDZTBFLTGDLHR-FNCQTZNRSA-N. The full InChI is InChI=1S/C50H48F6N4O8S/c1-57-47(63)31-15-21-59(22-16-31)41(61)13-7-29-5-11-39(45(49(51,52)53)43(29)35-3-9-37-33(27-35)19-25-65-67-37)69-40-12-6-30(8-14-42(62)60-23-17-32(18-24-60)48(64)58-2)44(46(40)50(54,55)56)36-4-10-38-34(28-36)20-26-66-68-38/h3-14,27-28,31-32H,15-26H2,1-2H3,(H,57,63)(H,58,64)/b13-7+,14-8+.
What are the key properties of 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide?
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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 979.01 g/mol, XLogP of 8.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(methylcarbamoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 22498228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).