4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid

C25H24F4N2O4S — CID 71118682

IUPAC4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid
SMILESCCN(C(=O)CCC(=O)O)C1c2cc(F)ccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@@H]2CC[C@@H]12
InChIInChI=1S/C25H24F4N2O4S/c1-2-30(21(32)11-12-22(33)34)23-17-8-10-19(17)31(20-9-5-15(26)13-18(20)23)24(35)14-3-6-16(7-4-14)36-25(27,28)29/h3-7,9,13,17,19,23H,2,8,10-12H2,1H3,(H,33,34)/t17-,19-,23?/m1/s1
InChIKeyHKUVCAGYSYTMMQ-AVUCRCDLSA-N
MW524.54 g/mol
LogP5.63
Rot. Bonds7

About 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid

4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid (PubChem CID 71118682) has the molecular formula C25H24F4N2O4S and a molecular weight of 524.54 g/mol. Its IUPAC name is 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid
PubChem CID71118682
Molecular FormulaC25H24F4N2O4S
Molecular Weight524.54 g/mol
Exact Mass524.14
IUPAC Name4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid
SMILESCCN(C(=O)CCC(=O)O)C1c2cc(F)ccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@@H]2CC[C@@H]12
InChIInChI=1S/C25H24F4N2O4S/c1-2-30(21(32)11-12-22(33)34)23-17-8-10-19(17)31(20-9-5-15(26)13-18(20)23)24(35)14-3-6-16(7-4-14)36-25(27,28)29/h3-7,9,13,17,19,23H,2,8,10-12H2,1H3,(H,33,34)/t17-,19-,23?/m1/s1
InChIKeyHKUVCAGYSYTMMQ-AVUCRCDLSA-N
XLogP5.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid 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 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid (CID 71118682) is 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid is CCN(C(=O)CCC(=O)O)C1c2cc(F)ccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@@H]2CC[C@@H]12.
What is the InChIKey of 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The InChIKey is HKUVCAGYSYTMMQ-AVUCRCDLSA-N. The full InChI is InChI=1S/C25H24F4N2O4S/c1-2-30(21(32)11-12-22(33)34)23-17-8-10-19(17)31(20-9-5-15(26)13-18(20)23)24(35)14-3-6-16(7-4-14)36-25(27,28)29/h3-7,9,13,17,19,23H,2,8,10-12H2,1H3,(H,33,34)/t17-,19-,23?/m1/s1.
What are the key properties of 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid has a molecular weight of 524.54 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2aR,8aR)-6-fluoro-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71118682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).