methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate

C24H23F2NO2 — CID 164560616

IUPACmethyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(C#Cc4c(F)cccc4F)ccc32)CC1
InChIInChI=1S/C24H23F2NO2/c1-29-24(28)17-11-13-27(14-12-17)23-10-7-18-15-16(5-8-19(18)23)6-9-20-21(25)3-2-4-22(20)26/h2-5,8,15,17,23H,7,10-14H2,1H3
InChIKeyUKWJOTVYYREOEJ-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.24
Rot. Bonds2

About methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate

methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate (PubChem CID 164560616) has the molecular formula C24H23F2NO2 and a molecular weight of 395.45 g/mol. Its IUPAC name is methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
PubChem CID164560616
Molecular FormulaC24H23F2NO2
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Namemethyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(C#Cc4c(F)cccc4F)ccc32)CC1
InChIInChI=1S/C24H23F2NO2/c1-29-24(28)17-11-13-27(14-12-17)23-10-7-18-15-16(5-8-19(18)23)6-9-20-21(25)3-2-4-22(20)26/h2-5,8,15,17,23H,7,10-14H2,1H3
InChIKeyUKWJOTVYYREOEJ-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.24
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 methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate (CID 164560616) is methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2CCc3cc(C#Cc4c(F)cccc4F)ccc32)CC1.
What is the InChIKey of methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The InChIKey is UKWJOTVYYREOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO2/c1-29-24(28)17-11-13-27(14-12-17)23-10-7-18-15-16(5-8-19(18)23)6-9-20-21(25)3-2-4-22(20)26/h2-5,8,15,17,23H,7,10-14H2,1H3.
What are the key properties of methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 164560616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).