2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid

C21H23F3N2O4 — CID 176895520

IUPAC2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid
SMILESC#CC1CCN(c2cccc(N(F)C(=O)C(F)(F)C3CCOCC3)c2C(=O)O)CC1
InChIInChI=1S/C21H23F3N2O4/c1-2-14-6-10-25(11-7-14)16-4-3-5-17(18(16)19(27)28)26(24)20(29)21(22,23)15-8-12-30-13-9-15/h1,3-5,14-15H,6-13H2,(H,27,28)
InChIKeyKPXHXTYIYYXMIY-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.51
Rot. Bonds5

About 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid

2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid (PubChem CID 176895520) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid
PubChem CID176895520
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid
SMILESC#CC1CCN(c2cccc(N(F)C(=O)C(F)(F)C3CCOCC3)c2C(=O)O)CC1
InChIInChI=1S/C21H23F3N2O4/c1-2-14-6-10-25(11-7-14)16-4-3-5-17(18(16)19(27)28)26(24)20(29)21(22,23)15-8-12-30-13-9-15/h1,3-5,14-15H,6-13H2,(H,27,28)
InChIKeyKPXHXTYIYYXMIY-UHFFFAOYSA-N
XLogP3.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid
CID 46928120
4-(4-Methylpiperazin-1-yl)-2-[tetrahydro-2H-pyran-4-yl(trifluoroacetyl)amino]benzoic acid hydrochloride
CID 46928119
4-(4-Methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate
CID 86643838
4-(4-Methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 86647624
2-{[(Ethoxycarbonyl)piperidin-4-yl](trifluoroacetyl)amino}-4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride
CID 86659261
2-[(1-Ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 86659262
2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 87130053
2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 87130054
2-[(2-Methoxy-ethyl)-(2,2,2-trifluoro-acetyl)-amino]-4-(4-methyl-piperazin-1-yl)-benzoic acid trifluoroacetate
CID 87130149
2-[2-Methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 87130150
4-[2-(Dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 87130188
4-[2-(Dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 87130189

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid (CID 176895520) is 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid is C#CC1CCN(c2cccc(N(F)C(=O)C(F)(F)C3CCOCC3)c2C(=O)O)CC1.
What is the InChIKey of 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid?
The InChIKey is KPXHXTYIYYXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-2-14-6-10-25(11-7-14)16-4-3-5-17(18(16)19(27)28)26(24)20(29)21(22,23)15-8-12-30-13-9-15/h1,3-5,14-15H,6-13H2,(H,27,28).
What are the key properties of 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid?
2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid has a molecular weight of 424.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-6-(4-ethynylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 176895520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).