[(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate

C24H24F5N4O4- — CID 159667249

IUPAC[(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate
SMILESCC[O-].C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CC(O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F5N4O3.C2H5O/c1-13-21(10-30-12-28-11-29-30,17-7-6-16(23)8-18(17)24)34-19(32)9-31(13)20(33)14-2-4-15(5-3-14)22(25,26)27;1-2-3/h2-8,11-13,19,32H,9-10H2,1H3;2H2,1H3/q;-1/t13-,19?,21-;/m1./s1
InChIKeyMTOITMIIEAXNAO-MVFIIYFOSA-N
MW527.47 g/mol
LogP2.72
Rot. Bonds4

About [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate

[(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate (PubChem CID 159667249) has the molecular formula C24H24F5N4O4- and a molecular weight of 527.47 g/mol. Its IUPAC name is [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate.

Molecular Properties

Compound Name[(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate
PubChem CID159667249
Molecular FormulaC24H24F5N4O4-
Molecular Weight527.47 g/mol
Exact Mass527.17
IUPAC Name[(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate
SMILESCC[O-].C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CC(O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F5N4O3.C2H5O/c1-13-21(10-30-12-28-11-29-30,17-7-6-16(23)8-18(17)24)34-19(32)9-31(13)20(33)14-2-4-15(5-3-14)22(25,26)27;1-2-3/h2-8,11-13,19,32H,9-10H2,1H3;2H2,1H3/q;-1/t13-,19?,21-;/m1./s1
InChIKeyMTOITMIIEAXNAO-MVFIIYFOSA-N
XLogP2.72
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(4S,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 102059564
1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 67867744
1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57226351
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
CID 11833631
1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole
CID 67813564
(4R,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10266430
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide
CID 139662978
1-[[2-(2,4-difluorophenyl)-3,3-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008590
[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
1-(2,4-difluorophenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 46036261
[4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 67780080

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate?
The IUPAC name of [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate (CID 159667249) is [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate.
What is the SMILES notation for [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate?
The canonical SMILES for [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate is CC[O-].C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CC(O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate?
The InChIKey is MTOITMIIEAXNAO-MVFIIYFOSA-N. The full InChI is InChI=1S/C22H19F5N4O3.C2H5O/c1-13-21(10-30-12-28-11-29-30,17-7-6-16(23)8-18(17)24)34-19(32)9-31(13)20(33)14-2-4-15(5-3-14)22(25,26)27;1-2-3/h2-8,11-13,19,32H,9-10H2,1H3;2H2,1H3/q;-1/t13-,19?,21-;/m1./s1.
What are the key properties of [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate?
[(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate has a molecular weight of 527.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate is sourced from PubChem (CID 159667249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).