(6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

C16H13F3N4O2 — CID 137462899

IUPAC(6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2ccnc(N)c2)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O2/c1-8-14(22-23-15(24)25-8)10-2-3-11(12(6-10)16(17,18)19)9-4-5-21-13(20)7-9/h2-8H,1H3,(H2,20,21)(H,23,24)/t8-/m0/s1
InChIKeyXZVRWQQQWLPFRB-QMMMGPOBSA-N
MW350.30 g/mol
LogP3.18
Rot. Bonds2

About (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

(6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462899) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462899
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name(6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2ccnc(N)c2)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O2/c1-8-14(22-23-15(24)25-8)10-2-3-11(12(6-10)16(17,18)19)9-4-5-21-13(20)7-9/h2-8H,1H3,(H2,20,21)(H,23,24)/t8-/m0/s1
InChIKeyXZVRWQQQWLPFRB-QMMMGPOBSA-N
XLogP3.18
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462899) is (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(-c2ccnc(N)c2)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is XZVRWQQQWLPFRB-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-8-14(22-23-15(24)25-8)10-2-3-11(12(6-10)16(17,18)19)9-4-5-21-13(20)7-9/h2-8H,1H3,(H2,20,21)(H,23,24)/t8-/m0/s1.
What are the key properties of (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 350.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-(2-amino-4-pyridinyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).