(3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

C20H17ClF5N3O — CID 135124663

IUPAC(3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESC[C@@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H17ClF5N3O/c1-18(10-30-19(2,17(27)29-18)20(24,25)26)13-7-11(3-5-14(13)22)8-15(23)16-6-4-12(21)9-28-16/h3-9H,10H2,1-2H3,(H2,27,29)/b15-8-/t18-,19+/m0/s1
InChIKeyNUQAAASQOFLUMN-RNAGXQGASA-N
MW445.82 g/mol
LogP5.27
Rot. Bonds3

About (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

(3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 135124663) has the molecular formula C20H17ClF5N3O and a molecular weight of 445.82 g/mol. Its IUPAC name is (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
PubChem CID135124663
Molecular FormulaC20H17ClF5N3O
Molecular Weight445.82 g/mol
Exact Mass445.10
IUPAC Name(3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESC[C@@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H17ClF5N3O/c1-18(10-30-19(2,17(27)29-18)20(24,25)26)13-7-11(3-5-14(13)22)8-15(23)16-6-4-12(21)9-28-16/h3-9H,10H2,1-2H3,(H2,27,29)/b15-8-/t18-,19+/m0/s1
InChIKeyNUQAAASQOFLUMN-RNAGXQGASA-N
XLogP5.27
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.82
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The IUPAC name of (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 135124663) is (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.
What is the SMILES notation for (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The canonical SMILES for (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is C[C@@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The InChIKey is NUQAAASQOFLUMN-RNAGXQGASA-N. The full InChI is InChI=1S/C20H17ClF5N3O/c1-18(10-30-19(2,17(27)29-18)20(24,25)26)13-7-11(3-5-14(13)22)8-15(23)16-6-4-12(21)9-28-16/h3-9H,10H2,1-2H3,(H2,27,29)/b15-8-/t18-,19+/m0/s1.
What are the key properties of (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
(3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 445.82 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 135124663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).