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

C22H25F3N2O3 — CID 146402337

IUPAC[(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@H]1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/C22H25F3N2O3/c1-21(2,14-29-19-17(22(23,24)25)9-6-11-27-19)20(28)30-18-10-12-26-13-16(18)15-7-4-3-5-8-15/h3-9,11,16,18,26H,10,12-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyZLWXTYWDTKDYDC-AEFFLSMTSA-N
MW422.45 g/mol
LogP4.19
Rot. Bonds6

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

[(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate (PubChem CID 146402337) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name[(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
PubChem CID146402337
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name[(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@H]1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/C22H25F3N2O3/c1-21(2,14-29-19-17(22(23,24)25)9-6-11-27-19)20(28)30-18-10-12-26-13-16(18)15-7-4-3-5-8-15/h3-9,11,16,18,26H,10,12-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyZLWXTYWDTKDYDC-AEFFLSMTSA-N
XLogP4.19
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The IUPAC name of [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate (CID 146402337) is [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The canonical SMILES for [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate is CC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@H]1CCNC[C@@H]1c1ccccc1.
What is the InChIKey of [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The InChIKey is ZLWXTYWDTKDYDC-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-21(2,14-29-19-17(22(23,24)25)9-6-11-27-19)20(28)30-18-10-12-26-13-16(18)15-7-4-3-5-8-15/h3-9,11,16,18,26H,10,12-14H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
[(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate has a molecular weight of 422.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 146402337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).