(2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one

C17H19F6N3O3 — CID 177304448

IUPAC(2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
SMILESC[C@H]1CC(=O)C[C@@H](COc2cnc(N3CC(O)(C(F)(F)F)C3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C17H19F6N3O3/c1-9-2-11(27)3-10(25-9)6-29-12-4-13(16(18,19)20)14(24-5-12)26-7-15(28,8-26)17(21,22)23/h4-5,9-10,25,28H,2-3,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyNRGREOVRYAKNBH-UWVGGRQHSA-N
MW427.35 g/mol
LogP2.30
Rot. Bonds4

About (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one

(2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one (PubChem CID 177304448) has the molecular formula C17H19F6N3O3 and a molecular weight of 427.35 g/mol. Its IUPAC name is (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one.

Molecular Properties

Compound Name(2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
PubChem CID177304448
Molecular FormulaC17H19F6N3O3
Molecular Weight427.35 g/mol
Exact Mass427.13
IUPAC Name(2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
SMILESC[C@H]1CC(=O)C[C@@H](COc2cnc(N3CC(O)(C(F)(F)F)C3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C17H19F6N3O3/c1-9-2-11(27)3-10(25-9)6-29-12-4-13(16(18,19)20)14(24-5-12)26-7-15(28,8-26)17(21,22)23/h4-5,9-10,25,28H,2-3,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyNRGREOVRYAKNBH-UWVGGRQHSA-N
XLogP2.30
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The IUPAC name of (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one (CID 177304448) is (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one.
What is the SMILES notation for (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The canonical SMILES for (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one is C[C@H]1CC(=O)C[C@@H](COc2cnc(N3CC(O)(C(F)(F)F)C3)c(C(F)(F)F)c2)N1.
What is the InChIKey of (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The InChIKey is NRGREOVRYAKNBH-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H19F6N3O3/c1-9-2-11(27)3-10(25-9)6-29-12-4-13(16(18,19)20)14(24-5-12)26-7-15(28,8-26)17(21,22)23/h4-5,9-10,25,28H,2-3,6-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
(2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one has a molecular weight of 427.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one is sourced from PubChem (CID 177304448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).