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

C26H27F3N2O4 — CID 156876239

IUPAC2-[1-[2-(4,4-dimethylpiperidin-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(C)(C)CC3)oc12
InChIInChI=1S/C26H27F3N2O4/c1-15(30-20-7-5-4-6-17(20)24(33)34)18-12-16(26(27,28)29)13-19-21(32)14-22(35-23(18)19)31-10-8-25(2,3)9-11-31/h4-7,12-15,30H,8-11H2,1-3H3,(H,33,34)
InChIKeyZDSSHPWKVXGRIW-UHFFFAOYSA-N
MW488.51 g/mol
LogP6.31
Rot. Bonds5

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

2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876239) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
PubChem CID156876239
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name2-[1-[2-(4,4-dimethylpiperidin-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(C)(C)CC3)oc12
InChIInChI=1S/C26H27F3N2O4/c1-15(30-20-7-5-4-6-17(20)24(33)34)18-12-16(26(27,28)29)13-19-21(32)14-22(35-23(18)19)31-10-8-25(2,3)9-11-31/h4-7,12-15,30H,8-11H2,1-3H3,(H,33,34)
InChIKeyZDSSHPWKVXGRIW-UHFFFAOYSA-N
XLogP6.31
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.31
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-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (CID 156876239) is 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-dimethylpiperidin-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(C)(C)CC3)oc12.
What is the InChIKey of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is ZDSSHPWKVXGRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-15(30-20-7-5-4-6-17(20)24(33)34)18-12-16(26(27,28)29)13-19-21(32)14-22(35-23(18)19)31-10-8-25(2,3)9-11-31/h4-7,12-15,30H,8-11H2,1-3H3,(H,33,34).
What are the key properties of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(4,4-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 488.51 g/mol, XLogP of 6.31, 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-dimethylpiperidin-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).