1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid

C23H22FNO2 — CID 164560574

IUPAC1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2CCc3cc(C#Cc4ccccc4F)ccc32)CC1
InChIInChI=1S/C23H22FNO2/c24-21-4-2-1-3-17(21)7-5-16-6-9-20-19(15-16)8-10-22(20)25-13-11-18(12-14-25)23(26)27/h1-4,6,9,15,18,22H,8,10-14H2,(H,26,27)
InChIKeyGRPILAPBTDHJSI-UHFFFAOYSA-N
MW363.43 g/mol
LogP4.01
Rot. Bonds2

About 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid

1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid (PubChem CID 164560574) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
PubChem CID164560574
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Name1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2CCc3cc(C#Cc4ccccc4F)ccc32)CC1
InChIInChI=1S/C23H22FNO2/c24-21-4-2-1-3-17(21)7-5-16-6-9-20-19(15-16)8-10-22(20)25-13-11-18(12-14-25)23(26)27/h1-4,6,9,15,18,22H,8,10-14H2,(H,26,27)
InChIKeyGRPILAPBTDHJSI-UHFFFAOYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid (CID 164560574) is 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C2CCc3cc(C#Cc4ccccc4F)ccc32)CC1.
What is the InChIKey of 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?
The InChIKey is GRPILAPBTDHJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2/c24-21-4-2-1-3-17(21)7-5-16-6-9-20-19(15-16)8-10-22(20)25-13-11-18(12-14-25)23(26)27/h1-4,6,9,15,18,22H,8,10-14H2,(H,26,27).
What are the key properties of 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?
1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid has a molecular weight of 363.43 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164560574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).