[3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid

C20H26F3N4O4P — CID 130364785

IUPAC[3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
SMILESCCc1cn(C(CCP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C20H26F3N4O4P/c1-2-17-13-27(25-24-17)18(9-12-32(29,30)31)19(28)26-10-7-15(8-11-26)14-3-5-16(6-4-14)20(21,22)23/h3-6,13,15,18H,2,7-12H2,1H3,(H2,29,30,31)
InChIKeyOXTAMAMOYKXRPJ-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.37
Rot. Bonds7

About [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid

[3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid (PubChem CID 130364785) has the molecular formula C20H26F3N4O4P and a molecular weight of 474.42 g/mol. Its IUPAC name is [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
PubChem CID130364785
Molecular FormulaC20H26F3N4O4P
Molecular Weight474.42 g/mol
Exact Mass474.16
IUPAC Name[3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
SMILESCCc1cn(C(CCP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C20H26F3N4O4P/c1-2-17-13-27(25-24-17)18(9-12-32(29,30)31)19(28)26-10-7-15(8-11-26)14-3-5-16(6-4-14)20(21,22)23/h3-6,13,15,18H,2,7-12H2,1H3,(H2,29,30,31)
InChIKeyOXTAMAMOYKXRPJ-UHFFFAOYSA-N
XLogP3.37
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The IUPAC name of [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid (CID 130364785) is [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid.
What is the SMILES notation for [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The canonical SMILES for [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid is CCc1cn(C(CCP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)nn1.
What is the InChIKey of [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The InChIKey is OXTAMAMOYKXRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N4O4P/c1-2-17-13-27(25-24-17)18(9-12-32(29,30)31)19(28)26-10-7-15(8-11-26)14-3-5-16(6-4-14)20(21,22)23/h3-6,13,15,18H,2,7-12H2,1H3,(H2,29,30,31).
What are the key properties of [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
[3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid has a molecular weight of 474.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid is sourced from PubChem (CID 130364785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).