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

C20H26F6N2O5 — CID 155828006

IUPAC2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(c3ccccc3)CCN(CCO)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O.2C2HF3O2/c1-17-9-7-16(14-5-3-2-4-6-14)8-10-18(11-12-19)13-15(16)17;2*3-2(4,5)1(6)7/h2-6,15,19H,7-13H2,1H3;2*(H,6,7)
InChIKeyFGTKSEZPCHCBPB-UHFFFAOYSA-N
MW488.43 g/mol
LogP2.59
Rot. Bonds3

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

2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828006) has the molecular formula C20H26F6N2O5 and a molecular weight of 488.43 g/mol. Its IUPAC name is 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828006
Molecular FormulaC20H26F6N2O5
Molecular Weight488.43 g/mol
Exact Mass488.17
IUPAC Name2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(c3ccccc3)CCN(CCO)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O.2C2HF3O2/c1-17-9-7-16(14-5-3-2-4-6-14)8-10-18(11-12-19)13-15(16)17;2*3-2(4,5)1(6)7/h2-6,15,19H,7-13H2,1H3;2*(H,6,7)
InChIKeyFGTKSEZPCHCBPB-UHFFFAOYSA-N
XLogP2.59
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 87937365
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine bis(2,2,2-trifluoroacetate)
CID 89188766
3-[3-(3,4-Difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid
CID 154794980
2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)
CID 154885929
3-Methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887619
1-[2-[3-(4-Fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
CID 154888095
2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 154890439
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-[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
(2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827160
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid) (CID 155828006) is 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(c3ccccc3)CCN(CCO)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FGTKSEZPCHCBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.2C2HF3O2/c1-17-9-7-16(14-5-3-2-4-6-14)8-10-18(11-12-19)13-15(16)17;2*3-2(4,5)1(6)7/h2-6,15,19H,7-13H2,1H3;2*(H,6,7).
What are the key properties of 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid)?
2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 488.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).