N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid

C19H25F5N2O6 — CID 68562026

IUPACN-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24F2N2O4.C2HF3O2/c1-3-24-16-8-20-15(9-25-16)17(23)14(21-10(2)22)6-11-4-12(18)7-13(19)5-11;3-2(4,5)1(6)7/h4-5,7,14-17,20,23H,3,6,8-9H2,1-2H3,(H,21,22);(H,6,7)/t14-,15+,16-,17-;/m0./s1
InChIKeyHGBAUPVPCWIRPK-ZSXFUQLHSA-N
MW472.41 g/mol
LogP1.36
Rot. Bonds7

About N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid

N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 68562026) has the molecular formula C19H25F5N2O6 and a molecular weight of 472.41 g/mol. Its IUPAC name is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID68562026
Molecular FormulaC19H25F5N2O6
Molecular Weight472.41 g/mol
Exact Mass472.16
IUPAC NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24F2N2O4.C2HF3O2/c1-3-24-16-8-20-15(9-25-16)17(23)14(21-10(2)22)6-11-4-12(18)7-13(19)5-11;3-2(4,5)1(6)7/h4-5,7,14-17,20,23H,3,6,8-9H2,1-2H3,(H,21,22);(H,6,7)/t14-,15+,16-,17-;/m0./s1
InChIKeyHGBAUPVPCWIRPK-ZSXFUQLHSA-N
XLogP1.36
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 68562026) is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid is CCO[C@@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HGBAUPVPCWIRPK-ZSXFUQLHSA-N. The full InChI is InChI=1S/C17H24F2N2O4.C2HF3O2/c1-3-24-16-8-20-15(9-25-16)17(23)14(21-10(2)22)6-11-4-12(18)7-13(19)5-11;3-2(4,5)1(6)7/h4-5,7,14-17,20,23H,3,6,8-9H2,1-2H3,(H,21,22);(H,6,7)/t14-,15+,16-,17-;/m0./s1.
What are the key properties of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68562026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).