(2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one

C20H21F3N2O3 — CID 97104980

IUPAC(2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N2O3/c1-14(27-16-5-3-2-4-6-16)19(26)25-11-9-17(10-12-25)28-18-8-7-15(13-24-18)20(21,22)23/h2-8,13-14,17H,9-12H2,1H3/t14-/m0/s1
InChIKeyUVYDRFYVDKKZDJ-AWEZNQCLSA-N
MW394.39 g/mol
LogP3.94
Rot. Bonds5

About (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one

(2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one (PubChem CID 97104980) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
PubChem CID97104980
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name(2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N2O3/c1-14(27-16-5-3-2-4-6-16)19(26)25-11-9-17(10-12-25)28-18-8-7-15(13-24-18)20(21,22)23/h2-8,13-14,17H,9-12H2,1H3/t14-/m0/s1
InChIKeyUVYDRFYVDKKZDJ-AWEZNQCLSA-N
XLogP3.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one (CID 97104980) is (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one is C[C@H](Oc1ccccc1)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one?
The InChIKey is UVYDRFYVDKKZDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-14(27-16-5-3-2-4-6-16)19(26)25-11-9-17(10-12-25)28-18-8-7-15(13-24-18)20(21,22)23/h2-8,13-14,17H,9-12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one?
(2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one has a molecular weight of 394.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97104980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).