1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid

C21H25F5N2O5 — CID 155865242

IUPAC1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(F)c1F)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F2N2O3.C2HF3O2/c20-14-4-1-3-13(18(14)21)11-17(24)23-12-16(22-6-9-25-10-7-22)19-15(23)5-2-8-26-19;3-2(4,5)1(6)7/h1,3-4,15-16,19H,2,5-12H2;(H,6,7)/t15-,16-,19+;/m0./s1
InChIKeyJPDDNNSZZLLPMN-SIWQQGSYSA-N
MW480.43 g/mol
LogP2.23
Rot. Bonds3

About 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid

1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155865242) has the molecular formula C21H25F5N2O5 and a molecular weight of 480.43 g/mol. Its IUPAC name is 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155865242
Molecular FormulaC21H25F5N2O5
Molecular Weight480.43 g/mol
Exact Mass480.17
IUPAC Name1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(F)c1F)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F2N2O3.C2HF3O2/c20-14-4-1-3-13(18(14)21)11-17(24)23-12-16(22-6-9-25-10-7-22)19-15(23)5-2-8-26-19;3-2(4,5)1(6)7/h1,3-4,15-16,19H,2,5-12H2;(H,6,7)/t15-,16-,19+;/m0./s1
InChIKeyJPDDNNSZZLLPMN-SIWQQGSYSA-N
XLogP2.23
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 155865242) is 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccc(F)c1F)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JPDDNNSZZLLPMN-SIWQQGSYSA-N. The full InChI is InChI=1S/C19H24F2N2O3.C2HF3O2/c20-14-4-1-3-13(18(14)21)11-17(24)23-12-16(22-6-9-25-10-7-22)19-15(23)5-2-8-26-19;3-2(4,5)1(6)7/h1,3-4,15-16,19H,2,5-12H2;(H,6,7)/t15-,16-,19+;/m0./s1.
What are the key properties of 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).