ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate

C26H26Cl2FNO2 — CID 167135919

IUPACethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(C2CCc3cc(C#Cc4c(Cl)cccc4Cl)ccc32)C(C)C1
InChIInChI=1S/C26H26Cl2FNO2/c1-3-32-25(31)26(29)13-14-30(17(2)16-26)24-12-9-19-15-18(7-10-20(19)24)8-11-21-22(27)5-4-6-23(21)28/h4-7,10,15,17,24H,3,9,12-14,16H2,1-2H3
InChIKeyZKSGQMPSYIHTBB-UHFFFAOYSA-N
MW474.40 g/mol
LogP6.14
Rot. Bonds3

About ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate

ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate (PubChem CID 167135919) has the molecular formula C26H26Cl2FNO2 and a molecular weight of 474.40 g/mol. Its IUPAC name is ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate
PubChem CID167135919
Molecular FormulaC26H26Cl2FNO2
Molecular Weight474.40 g/mol
Exact Mass473.13
IUPAC Nameethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(C2CCc3cc(C#Cc4c(Cl)cccc4Cl)ccc32)C(C)C1
InChIInChI=1S/C26H26Cl2FNO2/c1-3-32-25(31)26(29)13-14-30(17(2)16-26)24-12-9-19-15-18(7-10-20(19)24)8-11-21-22(27)5-4-6-23(21)28/h4-7,10,15,17,24H,3,9,12-14,16H2,1-2H3
InChIKeyZKSGQMPSYIHTBB-UHFFFAOYSA-N
XLogP6.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate (CID 167135919) is ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(C2CCc3cc(C#Cc4c(Cl)cccc4Cl)ccc32)C(C)C1.
What is the InChIKey of ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate?
The InChIKey is ZKSGQMPSYIHTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FNO2/c1-3-32-25(31)26(29)13-14-30(17(2)16-26)24-12-9-19-15-18(7-10-20(19)24)8-11-21-22(27)5-4-6-23(21)28/h4-7,10,15,17,24H,3,9,12-14,16H2,1-2H3.
What are the key properties of ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate?
ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate has a molecular weight of 474.40 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 167135919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).