1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid

C48H42F6N2O10S — CID 22498523

IUPAC1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCCCC3C(=O)O)c(-c3ccc4c(c3)CCOO4)c2C(F)(F)F)c(C(F)(F)F)c1-c1ccc2c(c1)CCOO2
InChIInChI=1S/C48H42F6N2O10S/c49-47(50,51)43-37(15-9-27(11-17-39(57)55-21-3-1-5-33(55)45(59)60)41(43)31-7-13-35-29(25-31)19-23-63-65-35)67-38-16-10-28(12-18-40(58)56-22-4-2-6-34(56)46(61)62)42(44(38)48(52,53)54)32-8-14-36-30(26-32)20-24-64-66-36/h7-18,25-26,33-34H,1-6,19-24H2,(H,59,60)(H,61,62)/b17-11+,18-12+
InChIKeyJKJXEFSMJSFMRE-JYFOCSDGSA-N
MW952.92 g/mol
LogP9.90
Rot. Bonds10

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

1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 22498523) has the molecular formula C48H42F6N2O10S and a molecular weight of 952.92 g/mol. Its IUPAC name is 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID22498523
Molecular FormulaC48H42F6N2O10S
Molecular Weight952.92 g/mol
Exact Mass952.25
IUPAC Name1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCCCC3C(=O)O)c(-c3ccc4c(c3)CCOO4)c2C(F)(F)F)c(C(F)(F)F)c1-c1ccc2c(c1)CCOO2
InChIInChI=1S/C48H42F6N2O10S/c49-47(50,51)43-37(15-9-27(11-17-39(57)55-21-3-1-5-33(55)45(59)60)41(43)31-7-13-35-29(25-31)19-23-63-65-35)67-38-16-10-28(12-18-40(58)56-22-4-2-6-34(56)46(61)62)42(44(38)48(52,53)54)32-8-14-36-30(26-32)20-24-64-66-36/h7-18,25-26,33-34H,1-6,19-24H2,(H,59,60)(H,61,62)/b17-11+,18-12+
InChIKeyJKJXEFSMJSFMRE-JYFOCSDGSA-N
XLogP9.90
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.92
LogP ≤ 59.90
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-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid (CID 22498523) is 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCCCC3C(=O)O)c(-c3ccc4c(c3)CCOO4)c2C(F)(F)F)c(C(F)(F)F)c1-c1ccc2c(c1)CCOO2.
What is the InChIKey of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is JKJXEFSMJSFMRE-JYFOCSDGSA-N. The full InChI is InChI=1S/C48H42F6N2O10S/c49-47(50,51)43-37(15-9-27(11-17-39(57)55-21-3-1-5-33(55)45(59)60)41(43)31-7-13-35-29(25-31)19-23-63-65-35)67-38-16-10-28(12-18-40(58)56-22-4-2-6-34(56)46(61)62)42(44(38)48(52,53)54)32-8-14-36-30(26-32)20-24-64-66-36/h7-18,25-26,33-34H,1-6,19-24H2,(H,59,60)(H,61,62)/b17-11+,18-12+.
What are the key properties of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid?
1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 952.92 g/mol, XLogP of 9.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 22498523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).