[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

C18H21F6N4O6P — CID 137295780

IUPAC[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILESC[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6N4O6P/c1-9-15(33-4-3-27(9)8-14-25-16(29)28(26-14)35(30,31)32)34-10(2)11-5-12(17(19,20)21)7-13(6-11)18(22,23)24/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,25,26,29)(H2,30,31,32)/t9-,10+,15+/m0/s1
InChIKeyGHNOODMCXZFFNB-FEUHOPSXSA-N
MW534.35 g/mol
LogP2.87
Rot. Bonds6

About [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid (PubChem CID 137295780) has the molecular formula C18H21F6N4O6P and a molecular weight of 534.35 g/mol. Its IUPAC name is [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
PubChem CID137295780
Molecular FormulaC18H21F6N4O6P
Molecular Weight534.35 g/mol
Exact Mass534.11
IUPAC Name[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILESC[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6N4O6P/c1-9-15(33-4-3-27(9)8-14-25-16(29)28(26-14)35(30,31)32)34-10(2)11-5-12(17(19,20)21)7-13(6-11)18(22,23)24/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,25,26,29)(H2,30,31,32)/t9-,10+,15+/m0/s1
InChIKeyGHNOODMCXZFFNB-FEUHOPSXSA-N
XLogP2.87
TPSA129.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The IUPAC name of [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid (CID 137295780) is [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.
What is the SMILES notation for [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The canonical SMILES for [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid is C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The InChIKey is GHNOODMCXZFFNB-FEUHOPSXSA-N. The full InChI is InChI=1S/C18H21F6N4O6P/c1-9-15(33-4-3-27(9)8-14-25-16(29)28(26-14)35(30,31)32)34-10(2)11-5-12(17(19,20)21)7-13(6-11)18(22,23)24/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,25,26,29)(H2,30,31,32)/t9-,10+,15+/m0/s1.
What are the key properties of [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid has a molecular weight of 534.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid is sourced from PubChem (CID 137295780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).