3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one

C22H25F2NO5 — CID 134708050

IUPAC3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CCc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C22H25F2NO5/c1-28-18-7-4-15(11-19(18)29-2)22-20(13-26)30-10-9-25(22)21(27)8-5-14-3-6-16(23)12-17(14)24/h3-4,6-7,11-12,20,22,26H,5,8-10,13H2,1-2H3/t20-,22-/m1/s1
InChIKeyTWIAPULZFOWWIY-IFMALSPDSA-N
MW421.44 g/mol
LogP2.88
Rot. Bonds7

About 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one

3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one (PubChem CID 134708050) has the molecular formula C22H25F2NO5 and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
PubChem CID134708050
Molecular FormulaC22H25F2NO5
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CCc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C22H25F2NO5/c1-28-18-7-4-15(11-19(18)29-2)22-20(13-26)30-10-9-25(22)21(27)8-5-14-3-6-16(23)12-17(14)24/h3-4,6-7,11-12,20,22,26H,5,8-10,13H2,1-2H3/t20-,22-/m1/s1
InChIKeyTWIAPULZFOWWIY-IFMALSPDSA-N
XLogP2.88
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
CID 134711707
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 134697404
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 134708816
1-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-3-pyrazin-2-ylpropan-1-one
CID 155493256
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
CID 134699130
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-methoxyphenyl)methanone
CID 134706013
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(2H-indazol-3-yl)ethanone
CID 134701989
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
CID 134711992
1-[2-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]pyrimidin-2-one
CID 155915858
[(2S,3R)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)morpholin-2-yl]methanol
CID 134709535
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
CID 134706949

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one (CID 134708050) is 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CCc2ccc(F)cc2F)cc1OC.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one?
The InChIKey is TWIAPULZFOWWIY-IFMALSPDSA-N. The full InChI is InChI=1S/C22H25F2NO5/c1-28-18-7-4-15(11-19(18)29-2)22-20(13-26)30-10-9-25(22)21(27)8-5-14-3-6-16(23)12-17(14)24/h3-4,6-7,11-12,20,22,26H,5,8-10,13H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one?
3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one has a molecular weight of 421.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one is sourced from PubChem (CID 134708050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).