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

C20H26F3N4O4P — CID 130364784

IUPAC[(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
SMILESCCc1cn([C@@H](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)/t18-/m0/s1
InChIKeyOXTAMAMOYKXRPJ-SFHVURJKSA-N
MW474.42 g/mol
LogP3.37
Rot. Bonds7

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

[(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid (PubChem CID 130364784) has the molecular formula C20H26F3N4O4P and a molecular weight of 474.42 g/mol. Its IUPAC name is [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
PubChem CID130364784
Molecular FormulaC20H26F3N4O4P
Molecular Weight474.42 g/mol
Exact Mass474.16
IUPAC Name[(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
SMILESCCc1cn([C@@H](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)/t18-/m0/s1
InChIKeyOXTAMAMOYKXRPJ-SFHVURJKSA-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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Related Compounds

[3-(4-Ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
CID 130364785
[(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate
CID 130364796
[2-(4-Ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate
CID 130364799
2-(1-Ethyltriazol-4-yl)-1-(3-fluoro-3-phenylpiperidin-1-yl)ethanone
CID 136565693
1-[(4R,4aR,9aR)-5-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone
CID 92562928
1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-(4-methyltriazol-1-yl)ethanone
CID 92562926
1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone
CID 92562929

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The IUPAC name of [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid (CID 130364784) is [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid.
What is the SMILES notation for [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The canonical SMILES for [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid is CCc1cn([C@@H](CCP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)nn1.
What is the InChIKey of [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The InChIKey is OXTAMAMOYKXRPJ-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
[(3S)-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 [(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid is sourced from PubChem (CID 130364784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).