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

C25H25F3N2O4 — CID 156876408

IUPAC2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CCC(C(F)(F)F)CC3)cc(=O)c2c1
InChIInChI=1S/C25H25F3N2O4/c1-14-11-18(15(2)29-20-6-4-3-5-17(20)24(32)33)23-19(12-14)21(31)13-22(34-23)30-9-7-16(8-10-30)25(26,27)28/h3-6,11-13,15-16,29H,7-10H2,1-2H3,(H,32,33)
InChIKeyMWXZWOWYLFDKRK-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.75
Rot. Bonds5

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

2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876408) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid
PubChem CID156876408
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CCC(C(F)(F)F)CC3)cc(=O)c2c1
InChIInChI=1S/C25H25F3N2O4/c1-14-11-18(15(2)29-20-6-4-3-5-17(20)24(32)33)23-19(12-14)21(31)13-22(34-23)30-9-7-16(8-10-30)25(26,27)28/h3-6,11-13,15-16,29H,7-10H2,1-2H3,(H,32,33)
InChIKeyMWXZWOWYLFDKRK-UHFFFAOYSA-N
XLogP5.75
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid (CID 156876408) is 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CCC(C(F)(F)F)CC3)cc(=O)c2c1.
What is the InChIKey of 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is MWXZWOWYLFDKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-14-11-18(15(2)29-20-6-4-3-5-17(20)24(32)33)23-19(12-14)21(31)13-22(34-23)30-9-7-16(8-10-30)25(26,27)28/h3-6,11-13,15-16,29H,7-10H2,1-2H3,(H,32,33).
What are the key properties of 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid?
2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 474.48 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-methyl-4-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).