(4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine

C19H16ClF5N4O2 — CID 135124648

IUPAC(4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F
InChIInChI=1S/C19H16ClF5N4O2/c1-18(15(8-30-17(26)29-18)31-9-19(23,24)25)11-4-10(2-3-12(11)21)5-13(22)14-6-28-16(20)7-27-14/h2-7,15H,8-9H2,1H3,(H2,26,29)/b13-5-/t15-,18+/m0/s1
InChIKeyBBZZNAFTKLSHGA-OTEYBFNZSA-N
MW462.81 g/mol
LogP4.24
Rot. Bonds5

About (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine

(4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 135124648) has the molecular formula C19H16ClF5N4O2 and a molecular weight of 462.81 g/mol. Its IUPAC name is (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID135124648
Molecular FormulaC19H16ClF5N4O2
Molecular Weight462.81 g/mol
Exact Mass462.09
IUPAC Name(4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F
InChIInChI=1S/C19H16ClF5N4O2/c1-18(15(8-30-17(26)29-18)31-9-19(23,24)25)11-4-10(2-3-12(11)21)5-13(22)14-6-28-16(20)7-27-14/h2-7,15H,8-9H2,1H3,(H2,26,29)/b13-5-/t15-,18+/m0/s1
InChIKeyBBZZNAFTKLSHGA-OTEYBFNZSA-N
XLogP4.24
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine (CID 135124648) is (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine is C[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F.
What is the InChIKey of (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is BBZZNAFTKLSHGA-OTEYBFNZSA-N. The full InChI is InChI=1S/C19H16ClF5N4O2/c1-18(15(8-30-17(26)29-18)31-9-19(23,24)25)11-4-10(2-3-12(11)21)5-13(22)14-6-28-16(20)7-27-14/h2-7,15H,8-9H2,1H3,(H2,26,29)/b13-5-/t15-,18+/m0/s1.
What are the key properties of (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
(4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 462.81 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 135124648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).