2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride

C24H28ClF4NO3 — CID 69054753

IUPAC2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(C(C1=CC=CCC1)N1C=COC=C1)C(F)(F)F.Cl
InChIInChI=1S/C24H27F4NO3.ClH/c1-22(2,19-15-18(25)9-10-20(19)31-3)16-23(30,24(26,27)28)21(17-7-5-4-6-8-17)29-11-13-32-14-12-29;/h4-5,7,9-15,21,30H,6,8,16H2,1-3H3;1H
InChIKeyXGSPOLHQAZODCJ-UHFFFAOYSA-N
MW489.94 g/mol
LogP6.14
Rot. Bonds7

About 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride

2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride (PubChem CID 69054753) has the molecular formula C24H28ClF4NO3 and a molecular weight of 489.94 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride
PubChem CID69054753
Molecular FormulaC24H28ClF4NO3
Molecular Weight489.94 g/mol
Exact Mass489.17
IUPAC Name2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(C(C1=CC=CCC1)N1C=COC=C1)C(F)(F)F.Cl
InChIInChI=1S/C24H27F4NO3.ClH/c1-22(2,19-15-18(25)9-10-20(19)31-3)16-23(30,24(26,27)28)21(17-7-5-4-6-8-17)29-11-13-32-14-12-29;/h4-5,7,9-15,21,30H,6,8,16H2,1-3H3;1H
InChIKeyXGSPOLHQAZODCJ-UHFFFAOYSA-N
XLogP6.14
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride?
The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride (CID 69054753) is 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride?
The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride is COc1ccc(F)cc1C(C)(C)CC(O)(C(C1=CC=CCC1)N1C=COC=C1)C(F)(F)F.Cl.
What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride?
The InChIKey is XGSPOLHQAZODCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4NO3.ClH/c1-22(2,19-15-18(25)9-10-20(19)31-3)16-23(30,24(26,27)28)21(17-7-5-4-6-8-17)29-11-13-32-14-12-29;/h4-5,7,9-15,21,30H,6,8,16H2,1-3H3;1H.
What are the key properties of 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride?
2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride has a molecular weight of 489.94 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 69054753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).