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

C20H24F3N3O3 — CID 155854798

IUPAC2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(c2ncccn2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O.C2HF3O2/c1-14-5-3-6-15(11-14)12-16-13-21(10-7-17(16)22-2)18-19-8-4-9-20-18;3-2(4,5)1(6)7/h3-6,8-9,11,16-17H,7,10,12-13H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyPXIMZZMPDXZLIW-QJHJCNPRSA-N
MW411.42 g/mol
LogP3.50
Rot. Bonds4

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

2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 155854798) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID155854798
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(c2ncccn2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O.C2HF3O2/c1-14-5-3-6-15(11-14)12-16-13-21(10-7-17(16)22-2)18-19-8-4-9-20-18;3-2(4,5)1(6)7/h3-6,8-9,11,16-17H,7,10,12-13H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyPXIMZZMPDXZLIW-QJHJCNPRSA-N
XLogP3.50
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine
CID 124792919
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
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124795000
(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
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 125230007
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422757
[(3R,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124794762
[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97422435
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422768
2-(3-methylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 110712574
2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 97422425

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 155854798) is 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(c2ncccn2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is PXIMZZMPDXZLIW-QJHJCNPRSA-N. The full InChI is InChI=1S/C18H23N3O.C2HF3O2/c1-14-5-3-6-15(11-14)12-16-13-21(10-7-17(16)22-2)18-19-8-4-9-20-18;3-2(4,5)1(6)7/h3-6,8-9,11,16-17H,7,10,12-13H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 411.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).