(3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol

C15H18F3N3O2 — CID 155025957

IUPAC(3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccc(C3=NNCCO3)cc2C(F)(F)F)C1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-8-10(14-20-19-5-7-23-14)3-4-13(12)21-6-1-2-11(22)9-21/h3-4,8,11,19,22H,1-2,5-7,9H2/t11-/m0/s1
InChIKeyHUTSZJXSANQDEN-NSHDSACASA-N
MW329.32 g/mol
LogP1.95
Rot. Bonds2

About (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol

(3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol (PubChem CID 155025957) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol
PubChem CID155025957
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name(3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccc(C3=NNCCO3)cc2C(F)(F)F)C1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-8-10(14-20-19-5-7-23-14)3-4-13(12)21-6-1-2-11(22)9-21/h3-4,8,11,19,22H,1-2,5-7,9H2/t11-/m0/s1
InChIKeyHUTSZJXSANQDEN-NSHDSACASA-N
XLogP1.95
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287
(3R)-1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 103696653
1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 53408258
2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664194
(3R)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99930102
2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine
CID 155026049
1-[3-bromo-4-(trifluoromethyl)phenyl]piperidin-3-ol
CID 86806544
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664103
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 167278234

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol (CID 155025957) is (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol is O[C@H]1CCCN(c2ccc(C3=NNCCO3)cc2C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol?
The InChIKey is HUTSZJXSANQDEN-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)12-8-10(14-20-19-5-7-23-14)3-4-13(12)21-6-1-2-11(22)9-21/h3-4,8,11,19,22H,1-2,5-7,9H2/t11-/m0/s1.
What are the key properties of (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol?
(3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol has a molecular weight of 329.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol is sourced from PubChem (CID 155025957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).