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

C19H25F3N2O4 — CID 155826755

IUPAC1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(c3ccccc3)CCN(CCO)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-14(21)19-10-8-17(15-5-3-2-4-6-15)7-9-18(11-12-20)13-16(17)19;3-2(4,5)1(6)7/h2-6,16,20H,7-13H2,1H3;(H,6,7)
InChIKeyIIRAQAOPTTVVPV-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.88
Rot. Bonds3

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

1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826755) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155826755
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(c3ccccc3)CCN(CCO)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-14(21)19-10-8-17(15-5-3-2-4-6-15)7-9-18(11-12-20)13-16(17)19;3-2(4,5)1(6)7/h2-6,16,20H,7-13H2,1H3;(H,6,7)
InChIKeyIIRAQAOPTTVVPV-UHFFFAOYSA-N
XLogP1.88
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6-(2-hydroxyethyl)-3a-phenyl-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

1-Ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742293
8-(2-Hydroxyethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742348
8-(2-Hydroxyethyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118743320
1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 127023537
(4R,8aS)-4-benzhydryl-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 69932896
tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid
CID 130275955
tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 155765904
(2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid
CID 175104311
Cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824137
1-Methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155826478
1-(1-Ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155827638
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155826755) is 1-[6-(2-hydroxyethyl)-3a-phenyl-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-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-(2-hydroxyethyl)-3a-phenyl-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(CCO)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IIRAQAOPTTVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.C2HF3O2/c1-14(21)19-10-8-17(15-5-3-2-4-6-15)7-9-18(11-12-20)13-16(17)19;3-2(4,5)1(6)7/h2-6,16,20H,7-13H2,1H3;(H,6,7).
What are the key properties of 1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 402.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).