2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

C15H16F3N3O3 — CID 154664194

IUPAC2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESC[C@]1(O)CCN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O3/c1-14(23)4-5-21(8-14)11-3-2-9(6-10(11)15(16,17)18)13-20-19-12(22)7-24-13/h2-3,6,23H,4-5,7-8H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeySPLTZMWREVFSKY-AWEZNQCLSA-N
MW343.31 g/mol
LogP1.47
Rot. Bonds2

About 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664194) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664194
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESC[C@]1(O)CCN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O3/c1-14(23)4-5-21(8-14)11-3-2-9(6-10(11)15(16,17)18)13-20-19-12(22)7-24-13/h2-3,6,23H,4-5,7-8H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeySPLTZMWREVFSKY-AWEZNQCLSA-N
XLogP1.47
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664194) is 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is C[C@]1(O)CCN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)C1.
What is the InChIKey of 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is SPLTZMWREVFSKY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-14(23)4-5-21(8-14)11-3-2-9(6-10(11)15(16,17)18)13-20-19-12(22)7-24-13/h2-3,6,23H,4-5,7-8H2,1H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 343.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).