(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

C21H30F3NO4 — CID 155830131

IUPAC(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(CC2CCOCC2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO2.C2HF3O2/c1-21-19-7-10-20(14-17-8-11-22-12-9-17)15-18(19)13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-19H,7-15H2,1H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyLQDWOZMNTMSDGD-GRTNUQQKSA-N
MW417.47 g/mol
LogP3.63
Rot. Bonds5

About (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 155830131) has the molecular formula C21H30F3NO4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID155830131
Molecular FormulaC21H30F3NO4
Molecular Weight417.47 g/mol
Exact Mass417.21
IUPAC Name(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(CC2CCOCC2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO2.C2HF3O2/c1-21-19-7-10-20(14-17-8-11-22-12-9-17)15-18(19)13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-19H,7-15H2,1H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyLQDWOZMNTMSDGD-GRTNUQQKSA-N
XLogP3.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (CID 155830131) is (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(CC2CCOCC2)C[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is LQDWOZMNTMSDGD-GRTNUQQKSA-N. The full InChI is InChI=1S/C19H29NO2.C2HF3O2/c1-21-19-7-10-20(14-17-8-11-22-12-9-17)15-18(19)13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-19H,7-15H2,1H3;(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 417.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).