2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C24H23F3N2O4 — CID 156876614

IUPAC2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1c(N2CCC(F)(F)CC2)oc2c(C(C)Nc3ccccc3C(=O)O)cc(F)cc2c1=O
InChIInChI=1S/C24H23F3N2O4/c1-13-20(30)18-12-15(25)11-17(14(2)28-19-6-4-3-5-16(19)23(31)32)21(18)33-22(13)29-9-7-24(26,27)8-10-29/h3-6,11-12,14,28H,7-10H2,1-2H3,(H,31,32)
InChIKeyDVLDJOQQAFJHLW-UHFFFAOYSA-N
MW460.45 g/mol
LogP5.35
Rot. Bonds5

About 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876614) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID156876614
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1c(N2CCC(F)(F)CC2)oc2c(C(C)Nc3ccccc3C(=O)O)cc(F)cc2c1=O
InChIInChI=1S/C24H23F3N2O4/c1-13-20(30)18-12-15(25)11-17(14(2)28-19-6-4-3-5-16(19)23(31)32)21(18)33-22(13)29-9-7-24(26,27)8-10-29/h3-6,11-12,14,28H,7-10H2,1-2H3,(H,31,32)
InChIKeyDVLDJOQQAFJHLW-UHFFFAOYSA-N
XLogP5.35
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166035084
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 167541942
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
CID 170173718
2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 156876381
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid
CID 166772845
2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498
2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 176864214

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 156876614) is 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1c(N2CCC(F)(F)CC2)oc2c(C(C)Nc3ccccc3C(=O)O)cc(F)cc2c1=O.
What is the InChIKey of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is DVLDJOQQAFJHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-13-20(30)18-12-15(25)11-17(14(2)28-19-6-4-3-5-16(19)23(31)32)21(18)33-22(13)29-9-7-24(26,27)8-10-29/h3-6,11-12,14,28H,7-10H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 460.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).