[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate

C19H23F5N2O5 — CID 68562029

IUPAC[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate
SMILESCCO[C@@H]1CN[C@@H]([C@@H](OC(=O)C(F)(F)F)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1
InChIInChI=1S/C19H23F5N2O5/c1-3-29-16-8-25-15(9-30-16)17(31-18(28)19(22,23)24)14(26-10(2)27)6-11-4-12(20)7-13(21)5-11/h4-5,7,14-17,25H,3,6,8-9H2,1-2H3,(H,26,27)/t14-,15+,16-,17-/m0/s1
InChIKeyBUKSHCQFXWOVBA-YVSFHVDLSA-N
MW454.39 g/mol
LogP1.84
Rot. Bonds8

About [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate

[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate (PubChem CID 68562029) has the molecular formula C19H23F5N2O5 and a molecular weight of 454.39 g/mol. Its IUPAC name is [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate
PubChem CID68562029
Molecular FormulaC19H23F5N2O5
Molecular Weight454.39 g/mol
Exact Mass454.15
IUPAC Name[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate
SMILESCCO[C@@H]1CN[C@@H]([C@@H](OC(=O)C(F)(F)F)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1
InChIInChI=1S/C19H23F5N2O5/c1-3-29-16-8-25-15(9-30-16)17(31-18(28)19(22,23)24)14(26-10(2)27)6-11-4-12(20)7-13(21)5-11/h4-5,7,14-17,25H,3,6,8-9H2,1-2H3,(H,26,27)/t14-,15+,16-,17-/m0/s1
InChIKeyBUKSHCQFXWOVBA-YVSFHVDLSA-N
XLogP1.84
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate (CID 68562029) is [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate is CCO[C@@H]1CN[C@@H]([C@@H](OC(=O)C(F)(F)F)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1.
What is the InChIKey of [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate?
The InChIKey is BUKSHCQFXWOVBA-YVSFHVDLSA-N. The full InChI is InChI=1S/C19H23F5N2O5/c1-3-29-16-8-25-15(9-30-16)17(31-18(28)19(22,23)24)14(26-10(2)27)6-11-4-12(20)7-13(21)5-11/h4-5,7,14-17,25H,3,6,8-9H2,1-2H3,(H,26,27)/t14-,15+,16-,17-/m0/s1.
What are the key properties of [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate?
[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate has a molecular weight of 454.39 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68562029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).