(4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C20H15ClF4N4O2 — CID 90303897

IUPAC(4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(-c3nnc(-c4ccc(Cl)cc4)o3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H15ClF4N4O2/c1-19(9-15(20(23,24)25)30-18(26)27-19)13-8-11(4-7-14(13)22)17-29-28-16(31-17)10-2-5-12(21)6-3-10/h2-8,15H,9H2,1H3,(H2,26,27)/t15-,19-/m0/s1
InChIKeyHXMSUEGPWIWPCC-KXBFYZLASA-N
MW454.81 g/mol
LogP5.08
Rot. Bonds3

About (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90303897) has the molecular formula C20H15ClF4N4O2 and a molecular weight of 454.81 g/mol. Its IUPAC name is (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90303897
Molecular FormulaC20H15ClF4N4O2
Molecular Weight454.81 g/mol
Exact Mass454.08
IUPAC Name(4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(-c3nnc(-c4ccc(Cl)cc4)o3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H15ClF4N4O2/c1-19(9-15(20(23,24)25)30-18(26)27-19)13-8-11(4-7-14(13)22)17-29-28-16(31-17)10-2-5-12(21)6-3-10/h2-8,15H,9H2,1H3,(H2,26,27)/t15-,19-/m0/s1
InChIKeyHXMSUEGPWIWPCC-KXBFYZLASA-N
XLogP5.08
TPSA86.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90303897) is (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is C[C@@]1(c2cc(-c3nnc(-c4ccc(Cl)cc4)o3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is HXMSUEGPWIWPCC-KXBFYZLASA-N. The full InChI is InChI=1S/C20H15ClF4N4O2/c1-19(9-15(20(23,24)25)30-18(26)27-19)13-8-11(4-7-14(13)22)17-29-28-16(31-17)10-2-5-12(21)6-3-10/h2-8,15H,9H2,1H3,(H2,26,27)/t15-,19-/m0/s1.
What are the key properties of (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 454.81 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90303897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).