(1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid

C25H25F7N6O5S — CID 134281458

IUPAC(1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4cnc(OCC(F)(F)F)cn4)no3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24F4N6O3S.C2HF3O2/c1-21(2)20(28)32-22(3,12-37(21,34)29-4)14-7-13(5-6-15(14)24)18-8-16(33-36-18)17-9-31-19(10-30-17)35-11-23(25,26)27;3-2(4,5)1(6)7/h5-10H,11-12H2,1-4H3,(H2,28,32);(H,6,7)/t22-,37+;/m0./s1
InChIKeyUVSGWPXXWPBUJQ-VWLWZXNPSA-N
MW654.57 g/mol
LogP4.97
Rot. Bonds5

About (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid

(1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 134281458) has the molecular formula C25H25F7N6O5S and a molecular weight of 654.57 g/mol. Its IUPAC name is (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
PubChem CID134281458
Molecular FormulaC25H25F7N6O5S
Molecular Weight654.57 g/mol
Exact Mass654.15
IUPAC Name(1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4cnc(OCC(F)(F)F)cn4)no3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24F4N6O3S.C2HF3O2/c1-21(2)20(28)32-22(3,12-37(21,34)29-4)14-7-13(5-6-15(14)24)18-8-16(33-36-18)17-9-31-19(10-30-17)35-11-23(25,26)27;3-2(4,5)1(6)7/h5-10H,11-12H2,1-4H3,(H2,28,32);(H,6,7)/t22-,37+;/m0./s1
InChIKeyUVSGWPXXWPBUJQ-VWLWZXNPSA-N
XLogP4.97
TPSA166.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.57
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid (CID 134281458) is (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid is CN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4cnc(OCC(F)(F)F)cn4)no3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UVSGWPXXWPBUJQ-VWLWZXNPSA-N. The full InChI is InChI=1S/C23H24F4N6O3S.C2HF3O2/c1-21(2)20(28)32-22(3,12-37(21,34)29-4)14-7-13(5-6-15(14)24)18-8-16(33-36-18)17-9-31-19(10-30-17)35-11-23(25,26)27;3-2(4,5)1(6)7/h5-10H,11-12H2,1-4H3,(H2,28,32);(H,6,7)/t22-,37+;/m0./s1.
What are the key properties of (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
(1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 654.57 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134281458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).