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

C20H27F3N2O3 — CID 155844981

IUPAC1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(c3ccccc3)CCN(CC)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-3-17(21)20-13-11-18(15-8-6-5-7-9-15)10-12-19(4-2)16(18)14-20;3-2(4,5)1(6)7/h5-9,16H,3-4,10-14H2,1-2H3;(H,6,7)
InChIKeyUIVHYDRNFOXTND-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.29
Rot. Bonds3

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

1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155844981) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155844981
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(c3ccccc3)CCN(CC)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-3-17(21)20-13-11-18(15-8-6-5-7-9-15)10-12-19(4-2)16(18)14-20;3-2(4,5)1(6)7/h5-9,16H,3-4,10-14H2,1-2H3;(H,6,7)
InChIKeyUIVHYDRNFOXTND-UHFFFAOYSA-N
XLogP3.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone
CID 131655550
(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide
CID 97404291
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155853363
7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid
CID 155861692
1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155848227
(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127022200
1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 98779316
6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844837
1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
CID 97404169
1-[4-(4-methylpiperazin-1-yl)-4-phenylpiperidin-1-yl]propan-1-one
CID 68984658

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155844981) is 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CCC2(c3ccccc3)CCN(CC)C2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UIVHYDRNFOXTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2HF3O2/c1-3-17(21)20-13-11-18(15-8-6-5-7-9-15)10-12-19(4-2)16(18)14-20;3-2(4,5)1(6)7/h5-9,16H,3-4,10-14H2,1-2H3;(H,6,7).
What are the key properties of 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid?
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).