2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

C14H13F6N3O3 — CID 154664082

IUPAC2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESCO[C@@H](CNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6N3O3/c1-25-10(14(18,19)20)5-21-9-3-2-7(4-8(9)13(15,16)17)12-23-22-11(24)6-26-12/h2-4,10,21H,5-6H2,1H3,(H,22,24)/t10-/m0/s1
InChIKeyAAJIWYKXKAWFMS-JTQLQIEISA-N
MW385.26 g/mol
LogP2.50
Rot. Bonds5

About 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664082) has the molecular formula C14H13F6N3O3 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664082
Molecular FormulaC14H13F6N3O3
Molecular Weight385.26 g/mol
Exact Mass385.09
IUPAC Name2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESCO[C@@H](CNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6N3O3/c1-25-10(14(18,19)20)5-21-9-3-2-7(4-8(9)13(15,16)17)12-23-22-11(24)6-26-12/h2-4,10,21H,5-6H2,1H3,(H,22,24)/t10-/m0/s1
InChIKeyAAJIWYKXKAWFMS-JTQLQIEISA-N
XLogP2.50
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-Morpholino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424925
N-[4-[(2S,6R)-6-methylmorpholin-2-yl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 129144801
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-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 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664082) is 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is CO[C@@H](CNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is AAJIWYKXKAWFMS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13F6N3O3/c1-25-10(14(18,19)20)5-21-9-3-2-7(4-8(9)13(15,16)17)12-23-22-11(24)6-26-12/h2-4,10,21H,5-6H2,1H3,(H,22,24)/t10-/m0/s1.
What are the key properties of 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 385.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).