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

C23H25F4N4O6P — CID 159081460

IUPAC[3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILESCc1cc([C@@H](C)O[C@H]2OCCN(Cc3nn(P(=O)(O)O)c(=O)[nH]3)C2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F4N4O6P/c1-13-9-16(11-17(10-13)23(25,26)27)14(2)37-21-20(15-3-5-18(24)6-4-15)30(7-8-36-21)12-19-28-22(32)31(29-19)38(33,34)35/h3-6,9-11,14,20-21H,7-8,12H2,1-2H3,(H,28,29,32)(H2,33,34,35)/t14-,20?,21-/m1/s1
InChIKeyHUZNKAOZHWTKAN-OHCIYVHYSA-N
MW560.44 g/mol
LogP3.66
Rot. Bonds7

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

[3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid (PubChem CID 159081460) has the molecular formula C23H25F4N4O6P and a molecular weight of 560.44 g/mol. Its IUPAC name is [3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
PubChem CID159081460
Molecular FormulaC23H25F4N4O6P
Molecular Weight560.44 g/mol
Exact Mass560.14
IUPAC Name[3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILESCc1cc([C@@H](C)O[C@H]2OCCN(Cc3nn(P(=O)(O)O)c(=O)[nH]3)C2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F4N4O6P/c1-13-9-16(11-17(10-13)23(25,26)27)14(2)37-21-20(15-3-5-18(24)6-4-15)30(7-8-36-21)12-19-28-22(32)31(29-19)38(33,34)35/h3-6,9-11,14,20-21H,7-8,12H2,1-2H3,(H,28,29,32)(H2,33,34,35)/t14-,20?,21-/m1/s1
InChIKeyHUZNKAOZHWTKAN-OHCIYVHYSA-N
XLogP3.66
TPSA129.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.44
LogP ≤ 53.66
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)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The IUPAC name of [3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid (CID 159081460) is [3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.
What is the SMILES notation for [3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The canonical SMILES for [3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid is Cc1cc([C@@H](C)O[C@H]2OCCN(Cc3nn(P(=O)(O)O)c(=O)[nH]3)C2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The InChIKey is HUZNKAOZHWTKAN-OHCIYVHYSA-N. The full InChI is InChI=1S/C23H25F4N4O6P/c1-13-9-16(11-17(10-13)23(25,26)27)14(2)37-21-20(15-3-5-18(24)6-4-15)30(7-8-36-21)12-19-28-22(32)31(29-19)38(33,34)35/h3-6,9-11,14,20-21H,7-8,12H2,1-2H3,(H,28,29,32)(H2,33,34,35)/t14-,20?,21-/m1/s1.
What are the key properties of [3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
[3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid has a molecular weight of 560.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid is sourced from PubChem (CID 159081460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).