[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate

C23H27F3N2O3 — CID 146401871

IUPAC[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
SMILESCc1ccccc1[C@H]1CNCC[C@@H]1OC(=O)C(C)(C)COc1ncccc1C(F)(F)F
InChIInChI=1S/C23H27F3N2O3/c1-15-7-4-5-8-16(15)17-13-27-12-10-19(17)31-21(29)22(2,3)14-30-20-18(23(24,25)26)9-6-11-28-20/h4-9,11,17,19,27H,10,12-14H2,1-3H3/t17-,19+/m1/s1
InChIKeyJJSKPHCLTRZTNI-MJGOQNOKSA-N
MW436.47 g/mol
LogP4.50
Rot. Bonds6

About [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate

[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate (PubChem CID 146401871) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
PubChem CID146401871
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
SMILESCc1ccccc1[C@H]1CNCC[C@@H]1OC(=O)C(C)(C)COc1ncccc1C(F)(F)F
InChIInChI=1S/C23H27F3N2O3/c1-15-7-4-5-8-16(15)17-13-27-12-10-19(17)31-21(29)22(2,3)14-30-20-18(23(24,25)26)9-6-11-28-20/h4-9,11,17,19,27H,10,12-14H2,1-3H3/t17-,19+/m1/s1
InChIKeyJJSKPHCLTRZTNI-MJGOQNOKSA-N
XLogP4.50
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The IUPAC name of [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate (CID 146401871) is [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The canonical SMILES for [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate is Cc1ccccc1[C@H]1CNCC[C@@H]1OC(=O)C(C)(C)COc1ncccc1C(F)(F)F.
What is the InChIKey of [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The InChIKey is JJSKPHCLTRZTNI-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-15-7-4-5-8-16(15)17-13-27-12-10-19(17)31-21(29)22(2,3)14-30-20-18(23(24,25)26)9-6-11-28-20/h4-9,11,17,19,27H,10,12-14H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate has a molecular weight of 436.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 146401871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).