2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one

C38H34F7N4O6P — CID 137099331

IUPAC2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one
SMILESC=CC(OC1OCCN(Cc2nn(P(=O)(OCc3ccccc3)OCc3ccccc3)c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H34F7N4O6P/c1-2-32(28-19-29(37(40,41)42)21-30(20-28)38(43,44)45)55-35-34(27-13-15-31(39)16-14-27)48(17-18-52-35)22-33-46-36(50)49(47-33)56(51,53-23-25-9-5-3-6-10-25)54-24-26-11-7-4-8-12-26/h2-16,19-21,32,34-35H,1,17-18,22-24H2,(H,46,47,50)
InChIKeyNRZQNPYNFFLXSX-UHFFFAOYSA-N
MW806.67 g/mol
LogP8.98
Rot. Bonds14

About 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one

2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one (PubChem CID 137099331) has the molecular formula C38H34F7N4O6P and a molecular weight of 806.67 g/mol. Its IUPAC name is 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one
PubChem CID137099331
Molecular FormulaC38H34F7N4O6P
Molecular Weight806.67 g/mol
Exact Mass806.21
IUPAC Name2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one
SMILESC=CC(OC1OCCN(Cc2nn(P(=O)(OCc3ccccc3)OCc3ccccc3)c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H34F7N4O6P/c1-2-32(28-19-29(37(40,41)42)21-30(20-28)38(43,44)45)55-35-34(27-13-15-31(39)16-14-27)48(17-18-52-35)22-33-46-36(50)49(47-33)56(51,53-23-25-9-5-3-6-10-25)54-24-26-11-7-4-8-12-26/h2-16,19-21,32,34-35H,1,17-18,22-24H2,(H,46,47,50)
InChIKeyNRZQNPYNFFLXSX-UHFFFAOYSA-N
XLogP8.98
TPSA107.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.67
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate
CID 135871216
[3-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 137184358
[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
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)
CID 137108381
(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
CID 87813267
3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane
CID 143854211
[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
(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine
CID 21308853
3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137068361
3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135872774
2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene
CID 143940736
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
CID 10185141

Frequently Asked Questions

What is the IUPAC name of 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one (CID 137099331) is 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one is C=CC(OC1OCCN(Cc2nn(P(=O)(OCc3ccccc3)OCc3ccccc3)c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is NRZQNPYNFFLXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F7N4O6P/c1-2-32(28-19-29(37(40,41)42)21-30(20-28)38(43,44)45)55-35-34(27-13-15-31(39)16-14-27)48(17-18-52-35)22-33-46-36(50)49(47-33)56(51,53-23-25-9-5-3-6-10-25)54-24-26-11-7-4-8-12-26/h2-16,19-21,32,34-35H,1,17-18,22-24H2,(H,46,47,50).
What are the key properties of 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one?
2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 806.67 g/mol, XLogP of 8.98, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137099331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).