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

C25H25F3N2O4S — CID 71476821

IUPAC4-[[(2aS,8R,8aR)-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)[C@H]1c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@H]2CC[C@@H]12
InChIInChI=1S/C25H25F3N2O4S/c1-2-29(21(31)13-14-22(32)33)23-17-5-3-4-6-19(17)30(20-12-11-18(20)23)24(34)15-7-9-16(10-8-15)35-25(26,27)28/h3-10,18,20,23H,2,11-14H2,1H3,(H,32,33)/t18-,20+,23+/m1/s1
InChIKeyIQGIBRQRMBJLBA-RFWXGWTQSA-N
MW506.55 g/mol
LogP5.49
Rot. Bonds7

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

4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid (PubChem CID 71476821) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid
PubChem CID71476821
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC Name4-[[(2aS,8R,8aR)-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)[C@H]1c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@H]2CC[C@@H]12
InChIInChI=1S/C25H25F3N2O4S/c1-2-29(21(31)13-14-22(32)33)23-17-5-3-4-6-19(17)30(20-12-11-18(20)23)24(34)15-7-9-16(10-8-15)35-25(26,27)28/h3-10,18,20,23H,2,11-14H2,1H3,(H,32,33)/t18-,20+,23+/m1/s1
InChIKeyIQGIBRQRMBJLBA-RFWXGWTQSA-N
XLogP5.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid (CID 71476821) is 4-[[(2aS,8R,8aR)-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-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2aS,8R,8aR)-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)[C@H]1c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@H]2CC[C@@H]12.
What is the InChIKey of 4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The InChIKey is IQGIBRQRMBJLBA-RFWXGWTQSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-2-29(21(31)13-14-22(32)33)23-17-5-3-4-6-19(17)30(20-12-11-18(20)23)24(34)15-7-9-16(10-8-15)35-25(26,27)28/h3-10,18,20,23H,2,11-14H2,1H3,(H,32,33)/t18-,20+,23+/m1/s1.
What are the key properties of 4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid has a molecular weight of 506.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2aS,8R,8aR)-3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71476821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).