1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O3 — CID 155827841

IUPAC1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(c3ccccc3)CCN(C(C)C)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-14(2)19-11-9-18(16-7-5-4-6-8-16)10-12-20(15(3)21)17(18)13-19;3-2(4,5)1(6)7/h4-8,14,17H,9-13H2,1-3H3;(H,6,7)
InChIKeyLNBFFYWOJIDZIQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.29
Rot. Bonds2

About 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid

1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827841) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155827841
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(c3ccccc3)CCN(C(C)C)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-14(2)19-11-9-18(16-7-5-4-6-8-16)10-12-20(15(3)21)17(18)13-19;3-2(4,5)1(6)7/h4-8,14,17H,9-13H2,1-3H3;(H,6,7)
InChIKeyLNBFFYWOJIDZIQ-UHFFFAOYSA-N
XLogP3.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US11214540, Example 71
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Frequently Asked Questions

What is the IUPAC name of 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155827841) is 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC2(c3ccccc3)CCN(C(C)C)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LNBFFYWOJIDZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2HF3O2/c1-14(2)19-11-9-18(16-7-5-4-6-8-16)10-12-20(15(3)21)17(18)13-19;3-2(4,5)1(6)7/h4-8,14,17H,9-13H2,1-3H3;(H,6,7).
What are the key properties of 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).