1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile

C16H15F3N4O2 — CID 154664133

IUPAC1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-7-11(15-22-21-14(24)9-25-15)1-2-13(12)23-5-3-10(8-20)4-6-23/h1-2,7,10H,3-6,9H2,(H,21,24)
InChIKeyXLQHSOCJMKZXII-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.25
Rot. Bonds2

About 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile

1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile (PubChem CID 154664133) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
PubChem CID154664133
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-7-11(15-22-21-14(24)9-25-15)1-2-13(12)23-5-3-10(8-20)4-6-23/h1-2,7,10H,3-6,9H2,(H,21,24)
InChIKeyXLQHSOCJMKZXII-UHFFFAOYSA-N
XLogP2.25
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-Morpholino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424925
2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664069
2-[4-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664081
2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664082
2-[4-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664088
2-[4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664096
2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664104
2-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664109
2-(3-fluoro-4-morpholin-4-ylphenyl)-4H-1,3,4-oxadiazin-5-one
CID 154664115
2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664116
2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664117
2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664118

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile (CID 154664133) is 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile is N#CC1CCN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The InChIKey is XLQHSOCJMKZXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)12-7-11(15-22-21-14(24)9-25-15)1-2-13(12)23-5-3-10(8-20)4-6-23/h1-2,7,10H,3-6,9H2,(H,21,24).
What are the key properties of 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile has a molecular weight of 352.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile is sourced from PubChem (CID 154664133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).