2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one

C23H19F6N3O5S — CID 87094936

IUPAC2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
SMILESO=C(O)C(F)(F)F.O=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)O1
InChIInChI=1S/C21H18F3N3O3S.C2HF3O2/c22-21(23,24)31-14-3-1-13(2-4-14)19(6-7-19)17(28)27-10-8-20(12-27)15-5-9-25-11-16(15)26-18(29)30-20;3-2(4,5)1(6)7/h1-5,9,11H,6-8,10,12H2,(H,26,29);(H,6,7)
InChIKeyDFJIRQLLSOYXJR-UHFFFAOYSA-N
MW563.48 g/mol
LogP5.05
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one

2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one (PubChem CID 87094936) has the molecular formula C23H19F6N3O5S and a molecular weight of 563.48 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
PubChem CID87094936
Molecular FormulaC23H19F6N3O5S
Molecular Weight563.48 g/mol
Exact Mass563.09
IUPAC Name2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
SMILESO=C(O)C(F)(F)F.O=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)O1
InChIInChI=1S/C21H18F3N3O3S.C2HF3O2/c22-21(23,24)31-14-3-1-13(2-4-14)19(6-7-19)17(28)27-10-8-20(12-27)15-5-9-25-11-16(15)26-18(29)30-20;3-2(4,5)1(6)7/h1-5,9,11H,6-8,10,12H2,(H,26,29);(H,6,7)
InChIKeyDFJIRQLLSOYXJR-UHFFFAOYSA-N
XLogP5.05
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one with MolForge

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Related Compounds

1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66661892
1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662057
1'-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662252
1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662424
1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662581
1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662589
1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66991720
1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66661893

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The IUPAC name of 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one (CID 87094936) is 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The canonical SMILES for 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one is O=C(O)C(F)(F)F.O=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)O1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is DFJIRQLLSOYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S.C2HF3O2/c22-21(23,24)31-14-3-1-13(2-4-14)19(6-7-19)17(28)27-10-8-20(12-27)15-5-9-25-11-16(15)26-18(29)30-20;3-2(4,5)1(6)7/h1-5,9,11H,6-8,10,12H2,(H,26,29);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 563.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 87094936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).