2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

C24H21F5N2O4 — CID 156876471

IUPAC2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(N3CCC(F)(F)CC3)oc12
InChIInChI=1S/C24H21F5N2O4/c1-13(30-18-5-3-2-4-15(18)22(33)34)16-10-14(24(27,28)29)11-17-19(32)12-20(35-21(16)17)31-8-6-23(25,26)7-9-31/h2-5,10-13,30H,6-9H2,1H3,(H,33,34)
InChIKeyMZBONUQSSJFLPY-UHFFFAOYSA-N
MW496.43 g/mol
LogP5.92
Rot. Bonds5

About 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876471) has the molecular formula C24H21F5N2O4 and a molecular weight of 496.43 g/mol. Its IUPAC name is 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
PubChem CID156876471
Molecular FormulaC24H21F5N2O4
Molecular Weight496.43 g/mol
Exact Mass496.14
IUPAC Name2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(N3CCC(F)(F)CC3)oc12
InChIInChI=1S/C24H21F5N2O4/c1-13(30-18-5-3-2-4-15(18)22(33)34)16-10-14(24(27,28)29)11-17-19(32)12-20(35-21(16)17)31-8-6-23(25,26)7-9-31/h2-5,10-13,30H,6-9H2,1H3,(H,33,34)
InChIKeyMZBONUQSSJFLPY-UHFFFAOYSA-N
XLogP5.92
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (CID 156876471) is 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(N3CCC(F)(F)CC3)oc12.
What is the InChIKey of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is MZBONUQSSJFLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O4/c1-13(30-18-5-3-2-4-15(18)22(33)34)16-10-14(24(27,28)29)11-17-19(32)12-20(35-21(16)17)31-8-6-23(25,26)7-9-31/h2-5,10-13,30H,6-9H2,1H3,(H,33,34).
What are the key properties of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(4,4-difluoropiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 496.43 g/mol, XLogP of 5.92, 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)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).