4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid

C23H21F3N2O4S — CID 71128659

IUPAC4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid
SMILESO=C(O)CCC(=O)NC1c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)C2CCC12
InChIInChI=1S/C23H21F3N2O4S/c24-23(25,26)33-14-7-5-13(6-8-14)22(32)28-17-4-2-1-3-15(17)21(16-9-10-18(16)28)27-19(29)11-12-20(30)31/h1-8,16,18,21H,9-12H2,(H,27,29)(H,30,31)
InChIKeyWUIHPLHTEIKKRH-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.76
Rot. Bonds6

About 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid

4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid (PubChem CID 71128659) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid
PubChem CID71128659
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid
SMILESO=C(O)CCC(=O)NC1c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)C2CCC12
InChIInChI=1S/C23H21F3N2O4S/c24-23(25,26)33-14-7-5-13(6-8-14)22(32)28-17-4-2-1-3-15(17)21(16-9-10-18(16)28)27-19(29)11-12-20(30)31/h1-8,16,18,21H,9-12H2,(H,27,29)(H,30,31)
InChIKeyWUIHPLHTEIKKRH-UHFFFAOYSA-N
XLogP4.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid (CID 71128659) is 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid is O=C(O)CCC(=O)NC1c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)C2CCC12.
What is the InChIKey of 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid?
The InChIKey is WUIHPLHTEIKKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c24-23(25,26)33-14-7-5-13(6-8-14)22(32)28-17-4-2-1-3-15(17)21(16-9-10-18(16)28)27-19(29)11-12-20(30)31/h1-8,16,18,21H,9-12H2,(H,27,29)(H,30,31).
What are the key properties of 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid?
4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid has a molecular weight of 478.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid is sourced from PubChem (CID 71128659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).