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

C20H25F3N2O3S — CID 127022805

IUPAC2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2OS.C2HF3O2/c1-14-4-3-5-15(10-14)11-16-12-20(8-6-17(16)21-2)13-18-19-7-9-22-18;3-2(4,5)1(6)7/h3-5,7,9-10,16-17H,6,8,11-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyUJIFFMDCIAHYKA-MCJVGQIASA-N
MW430.49 g/mol
LogP4.16
Rot. Bonds5

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

2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 127022805) has the molecular formula C20H25F3N2O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID127022805
Molecular FormulaC20H25F3N2O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Name2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2OS.C2HF3O2/c1-14-4-3-5-15(10-14)11-16-12-20(8-6-17(16)21-2)13-18-19-7-9-22-18;3-2(4,5)1(6)7/h3-5,7,9-10,16-17H,6,8,11-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyUJIFFMDCIAHYKA-MCJVGQIASA-N
XLogP4.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole
CID 97422376
2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 97422425
2-[[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole
CID 97422510
2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole
CID 97422817
2-[[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole
CID 97423382
4-(1,3-Thiazol-2-ylmethyl)-2-[3-(trifluoromethyl)benzyl]morpholine
CID 50953401
N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744093
2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022806
2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022807
2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346410
1-(1,3-Thiazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3387209
N-methyl-1-(1,3-thiazol-2-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine
CID 72938455

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 127022805) is 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(Cc2nccs2)C[C@@H]1Cc1cccc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is UJIFFMDCIAHYKA-MCJVGQIASA-N. The full InChI is InChI=1S/C18H24N2OS.C2HF3O2/c1-14-4-3-5-15(10-14)11-16-12-20(8-6-17(16)21-2)13-18-19-7-9-22-18;3-2(4,5)1(6)7/h3-5,7,9-10,16-17H,6,8,11-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 430.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).