3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O5 — CID 154887619

IUPAC3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCOC1CCCN(CCN2CCC(c3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-21-18-8-5-10-19(15-18)12-13-20-11-9-17(14-20)16-6-3-2-4-7-16;2*3-2(4,5)1(6)7/h2-4,6-7,17-18H,5,8-15H2,1H3;2*(H,6,7)
InChIKeyPXOUXVDFHMIEKA-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.85
Rot. Bonds5

About 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)

3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887619) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887619
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC Name3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCOC1CCCN(CCN2CCC(c3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-21-18-8-5-10-19(15-18)12-13-20-11-9-17(14-20)16-6-3-2-4-7-16;2*3-2(4,5)1(6)7/h2-4,6-7,17-18H,5,8-15H2,1H3;2*(H,6,7)
InChIKeyPXOUXVDFHMIEKA-UHFFFAOYSA-N
XLogP3.85
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S,3S)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
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(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
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(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
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(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine bis(2,2,2-trifluoroacetate)
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(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
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CID 175112056
CID 175112056
2-[[4-[2-(3,5-Difluorophenyl)propyl]morpholin-2-yl]methyl-methylamino]acetic acid
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2-[Methyl-[[4-[2-[4-(trifluoromethyl)phenyl]propyl]morpholin-2-yl]methyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154887619) is 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid) is COC1CCCN(CCN2CCC(c3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PXOUXVDFHMIEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-21-18-8-5-10-19(15-18)12-13-20-11-9-17(14-20)16-6-3-2-4-7-16;2*3-2(4,5)1(6)7/h2-4,6-7,17-18H,5,8-15H2,1H3;2*(H,6,7).
What are the key properties of 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).