3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 155835426

IUPAC3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(Cc2cc(C)on2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-14-5-4-6-16(9-14)11-17-12-21(8-7-19(17)22-3)13-18-10-15(2)23-20-18;3-2(4,5)1(6)7/h4-6,9-10,17,19H,7-8,11-13H2,1-3H3;(H,6,7)/t17-,19+;/m0./s1
InChIKeyJXXVIJRNDOXDBH-JUOYHRLASA-N
MW428.45 g/mol
LogP4.00
Rot. Bonds5

About 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155835426) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155835426
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(Cc2cc(C)on2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-14-5-4-6-16(9-14)11-17-12-21(8-7-19(17)22-3)13-18-10-15(2)23-20-18;3-2(4,5)1(6)7/h4-6,9-10,17,19H,7-8,11-13H2,1-3H3;(H,6,7)/t17-,19+;/m0./s1
InChIKeyJXXVIJRNDOXDBH-JUOYHRLASA-N
XLogP4.00
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3R,4S)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 124797918
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830154
2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 155854798
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171696381
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 97475241
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422768
2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 97422425
(3R,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 125219843
(3S,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 97422444
4-[[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124793779
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154888259
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 125230007

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155835426) is 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(Cc2cc(C)on2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is JXXVIJRNDOXDBH-JUOYHRLASA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c1-14-5-4-6-16(9-14)11-17-12-21(8-7-19(17)22-3)13-18-10-15(2)23-20-18;3-2(4,5)1(6)7/h4-6,9-10,17,19H,7-8,11-13H2,1-3H3;(H,6,7)/t17-,19+;/m0./s1.
What are the key properties of 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).