1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C26H22F3N3O3 — CID 23121950

IUPAC1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C2C1
InChIInChI=1S/C26H22F3N3O3/c27-20-7-1-17(2-8-20)15-30-24(33)31-13-14-32-23(16-31)26(35-25(32)34,18-3-9-21(28)10-4-18)19-5-11-22(29)12-6-19/h1-12,23H,13-16H2,(H,30,33)
InChIKeyLGSYAIYFYUIUEA-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.39
Rot. Bonds4

About 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 23121950) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID23121950
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C2C1
InChIInChI=1S/C26H22F3N3O3/c27-20-7-1-17(2-8-20)15-30-24(33)31-13-14-32-23(16-31)26(35-25(32)34,18-3-9-21(28)10-4-18)19-5-11-22(29)12-6-19/h1-12,23H,13-16H2,(H,30,33)
InChIKeyLGSYAIYFYUIUEA-UHFFFAOYSA-N
XLogP4.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 23121884
N-[(4-fluorophenyl)methyl]-3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 23122086
N-[2-[acetyl(prop-2-enyl)amino]ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 23121882
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
(8aR)-N-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75536996
4-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108867667
1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 23121840
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
4-(2-ethylphenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107645
N-[(4-chlorophenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108899201
N-[(4-fluorophenyl)methyl]-4-(2-hydroxypropyl)piperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 23121950) is 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C2C1.
What is the InChIKey of 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is LGSYAIYFYUIUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c27-20-7-1-17(2-8-20)15-30-24(33)31-13-14-32-23(16-31)26(35-25(32)34,18-3-9-21(28)10-4-18)19-5-11-22(29)12-6-19/h1-12,23H,13-16H2,(H,30,33).
What are the key properties of 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23121950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).