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

C25H26FNO2 — CID 164560712

IUPAC1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid
SMILESCC1(C)CN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CCC1C(=O)O
InChIInChI=1S/C25H26FNO2/c1-25(2)16-27(13-12-22(25)24(28)29)23-11-9-19-14-18(8-10-21(19)23)7-6-17-4-3-5-20(26)15-17/h3-5,8,10,14-15,22-23H,9,11-13,16H2,1-2H3,(H,28,29)
InChIKeyZLVWATHQQXMFST-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.65
Rot. Bonds2

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

1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid (PubChem CID 164560712) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid
PubChem CID164560712
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Name1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid
SMILESCC1(C)CN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CCC1C(=O)O
InChIInChI=1S/C25H26FNO2/c1-25(2)16-27(13-12-22(25)24(28)29)23-11-9-19-14-18(8-10-21(19)23)7-6-17-4-3-5-20(26)15-17/h3-5,8,10,14-15,22-23H,9,11-13,16H2,1-2H3,(H,28,29)
InChIKeyZLVWATHQQXMFST-UHFFFAOYSA-N
XLogP4.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 164560718
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174225697
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 167135969
methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 175755589
1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 164560615
(3R)-1-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-3-carboxylic acid
CID 129469360
(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 114086353
methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate
CID 164560738
methyl 1-[5-[1-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 175582643
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid
CID 117017317
ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate
CID 167135919

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid (CID 164560712) is 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid is CC1(C)CN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CCC1C(=O)O.
What is the InChIKey of 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid?
The InChIKey is ZLVWATHQQXMFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO2/c1-25(2)16-27(13-12-22(25)24(28)29)23-11-9-19-14-18(8-10-21(19)23)7-6-17-4-3-5-20(26)15-17/h3-5,8,10,14-15,22-23H,9,11-13,16H2,1-2H3,(H,28,29).
What are the key properties of 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid?
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164560712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).