5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C15H16F3N3O3 — CID 137463024

IUPAC5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NC3CCOCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)11-7-9(13-8-24-14(22)21-20-13)1-2-12(11)19-10-3-5-23-6-4-10/h1-2,7,10,19H,3-6,8H2,(H,21,22)
InChIKeyBRDRSCOFKHRZPN-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.74
Rot. Bonds3

About 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463024) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463024
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NC3CCOCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)11-7-9(13-8-24-14(22)21-20-13)1-2-12(11)19-10-3-5-23-6-4-10/h1-2,7,10,19H,3-6,8H2,(H,21,22)
InChIKeyBRDRSCOFKHRZPN-UHFFFAOYSA-N
XLogP2.74
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[[(2S)-oxetan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 151530364
5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462712
5-[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137475191
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463003
3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
CID 161132250
5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462992
5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462669
5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 142524556
3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
CID 161265511
5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462709
1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile
CID 25004354
2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664126

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463024) is 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(NC3CCOCC3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is BRDRSCOFKHRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c16-15(17,18)11-7-9(13-8-24-14(22)21-20-13)1-2-12(11)19-10-3-5-23-6-4-10/h1-2,7,10,19H,3-6,8H2,(H,21,22).
What are the key properties of 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 343.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).