[(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone

C23H20ClF3N4O4 — CID 155484687

IUPAC[(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2cocn2)c1Cl)N1CCN2C[C@@](O)(c3ccc(C(F)(F)F)cn3)OC[C@@H]2C1
InChIInChI=1S/C23H20ClF3N4O4/c24-20-16(18-11-34-13-29-18)2-1-3-17(20)21(32)30-6-7-31-12-22(33,35-10-15(31)9-30)19-5-4-14(8-28-19)23(25,26)27/h1-5,8,11,13,15,33H,6-7,9-10,12H2/t15-,22-/m0/s1
InChIKeyQRUUHRRLJYFRPM-NYHFZMIOSA-N
MW508.88 g/mol
LogP3.41
Rot. Bonds3

About [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone

[(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone (PubChem CID 155484687) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone
PubChem CID155484687
Molecular FormulaC23H20ClF3N4O4
Molecular Weight508.88 g/mol
Exact Mass508.11
IUPAC Name[(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2cocn2)c1Cl)N1CCN2C[C@@](O)(c3ccc(C(F)(F)F)cn3)OC[C@@H]2C1
InChIInChI=1S/C23H20ClF3N4O4/c24-20-16(18-11-34-13-29-18)2-1-3-17(20)21(32)30-6-7-31-12-22(33,35-10-15(31)9-30)19-5-4-14(8-28-19)23(25,26)27/h1-5,8,11,13,15,33H,6-7,9-10,12H2/t15-,22-/m0/s1
InChIKeyQRUUHRRLJYFRPM-NYHFZMIOSA-N
XLogP3.41
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone?
The IUPAC name of [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone (CID 155484687) is [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone is O=C(c1cccc(-c2cocn2)c1Cl)N1CCN2C[C@@](O)(c3ccc(C(F)(F)F)cn3)OC[C@@H]2C1.
What is the InChIKey of [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone?
The InChIKey is QRUUHRRLJYFRPM-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c24-20-16(18-11-34-13-29-18)2-1-3-17(20)21(32)30-6-7-31-12-22(33,35-10-15(31)9-30)19-5-4-14(8-28-19)23(25,26)27/h1-5,8,11,13,15,33H,6-7,9-10,12H2/t15-,22-/m0/s1.
What are the key properties of [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone?
[(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone has a molecular weight of 508.88 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone is sourced from PubChem (CID 155484687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).