(4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine

C18H15F6N3O — CID 136992955

IUPAC(4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine
SMILESC/N=C1/N[C@](C)(c2cc(-c3cccnc3F)c(F)cc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H15F6N3O/c1-17(8-14(18(22,23)24)28-16(25-2)27-17)11-6-10(12(19)7-13(11)20)9-4-3-5-26-15(9)21/h3-7,14H,8H2,1-2H3,(H,25,27)/t14-,17-/m0/s1
InChIKeyIVMOUHVQBHCNMO-YOEHRIQHSA-N
MW403.33 g/mol
LogP4.31
Rot. Bonds2

About (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine

(4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine (PubChem CID 136992955) has the molecular formula C18H15F6N3O and a molecular weight of 403.33 g/mol. Its IUPAC name is (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine.

Molecular Properties

Compound Name(4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine
PubChem CID136992955
Molecular FormulaC18H15F6N3O
Molecular Weight403.33 g/mol
Exact Mass403.11
IUPAC Name(4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine
SMILESC/N=C1/N[C@](C)(c2cc(-c3cccnc3F)c(F)cc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H15F6N3O/c1-17(8-14(18(22,23)24)28-16(25-2)27-17)11-6-10(12(19)7-13(11)20)9-4-3-5-26-15(9)21/h3-7,14H,8H2,1-2H3,(H,25,27)/t14-,17-/m0/s1
InChIKeyIVMOUHVQBHCNMO-YOEHRIQHSA-N
XLogP4.31
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine?
The IUPAC name of (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine (CID 136992955) is (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine.
What is the SMILES notation for (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine?
The canonical SMILES for (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine is C/N=C1/N[C@](C)(c2cc(-c3cccnc3F)c(F)cc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine?
The InChIKey is IVMOUHVQBHCNMO-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H15F6N3O/c1-17(8-14(18(22,23)24)28-16(25-2)27-17)11-6-10(12(19)7-13(11)20)9-4-3-5-26-15(9)21/h3-7,14H,8H2,1-2H3,(H,25,27)/t14-,17-/m0/s1.
What are the key properties of (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine?
(4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine has a molecular weight of 403.33 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine is sourced from PubChem (CID 136992955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).