4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid

C21H20FN3O3 — CID 70754453

IUPAC4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid
SMILESCc1ccc(F)c(OC2(C(=O)O)CCN(c3cnc4ccccc4n3)CC2)c1
InChIInChI=1S/C21H20FN3O3/c1-14-6-7-15(22)18(12-14)28-21(20(26)27)8-10-25(11-9-21)19-13-23-16-4-2-3-5-17(16)24-19/h2-7,12-13H,8-11H2,1H3,(H,26,27)
InChIKeyLQVTVBJZMKITKX-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.58
Rot. Bonds4

About 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid

4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid (PubChem CID 70754453) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid
PubChem CID70754453
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid
SMILESCc1ccc(F)c(OC2(C(=O)O)CCN(c3cnc4ccccc4n3)CC2)c1
InChIInChI=1S/C21H20FN3O3/c1-14-6-7-15(22)18(12-14)28-21(20(26)27)8-10-25(11-9-21)19-13-23-16-4-2-3-5-17(16)24-19/h2-7,12-13H,8-11H2,1H3,(H,26,27)
InChIKeyLQVTVBJZMKITKX-UHFFFAOYSA-N
XLogP3.58
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-fluoro-5-methylphenoxy)-1-(3-fluoro-4-pyridinyl)piperidine-4-carboxylic acid
CID 70732416
3-propan-2-yl-1-quinoxalin-2-ylpyrrolidine-3-carboxylic acid
CID 106983124
4-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid
CID 56880059
N-[(4-fluoro-1-quinoxalin-2-ylpiperidin-4-yl)methyl]acetamide
CID 165432997
4-(4-fluorophenyl)-1-quinoxalin-2-ylpiperidin-4-ol
CID 155263860
1-(6,7-difluoroquinoxalin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052427
4-piperidin-1-yl-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 146040392
1-(1,3-benzoxazol-2-yl)-4-[(6-methyl-3-pyridinyl)oxy]piperidine-4-carboxylic acid
CID 56915489
(2,4-difluorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741472
1-(5-methyl-2-phenylmethoxyphenoxy)cyclopropane-1-carboxylic acid
CID 154940980
4-(3-fluorophenoxy)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56912254
2-(2-methylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741413

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid (CID 70754453) is 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid is Cc1ccc(F)c(OC2(C(=O)O)CCN(c3cnc4ccccc4n3)CC2)c1.
What is the InChIKey of 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid?
The InChIKey is LQVTVBJZMKITKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-14-6-7-15(22)18(12-14)28-21(20(26)27)8-10-25(11-9-21)19-13-23-16-4-2-3-5-17(16)24-19/h2-7,12-13H,8-11H2,1H3,(H,26,27).
What are the key properties of 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid?
4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 70754453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).