N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide

C21H32F2N2O4 — CID 66778793

IUPACN-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CO[C@@H](OCC(C)(C)C)[C@H](C)N1
InChIInChI=1S/C21H32F2N2O4/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26)/t12-,17+,18?,19-,20-/m0/s1
InChIKeyMTSIVXGKWLWPKB-AKJXJTAASA-N
MW414.49 g/mol
LogP2.14
Rot. Bonds7

About N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide

N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 66778793) has the molecular formula C21H32F2N2O4 and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide
PubChem CID66778793
Molecular FormulaC21H32F2N2O4
Molecular Weight414.49 g/mol
Exact Mass414.23
IUPAC NameN-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CO[C@@H](OCC(C)(C)C)[C@H](C)N1
InChIInChI=1S/C21H32F2N2O4/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26)/t12-,17+,18?,19-,20-/m0/s1
InChIKeyMTSIVXGKWLWPKB-AKJXJTAASA-N
XLogP2.14
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide (CID 66778793) is N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide is CC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CO[C@@H](OCC(C)(C)C)[C@H](C)N1.
What is the InChIKey of N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is MTSIVXGKWLWPKB-AKJXJTAASA-N. The full InChI is InChI=1S/C21H32F2N2O4/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26)/t12-,17+,18?,19-,20-/m0/s1.
What are the key properties of N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide?
N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 414.49 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-3-(3,5-difluorophenyl)-1-[(5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 66778793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).