4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

C26H27F3N2O6S — CID 71140303

About 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 71140303) has the molecular formula C26H27F3N2O6S and a molecular weight of 552.57 g/mol. Its IUPAC name is 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
• PubChem CID: 71140303
• Molecular Formula: C26H27F3N2O6S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.15
• IUPAC Name: 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C26H27F3N2O6S/c27-26(28,29)37-17-10-12-18(13-11-17)38(35,36)31-21-6-2-1-4-19(21)25(20-5-3-7-22(20)31)30(16-8-9-16)23(32)14-15-24(33)34/h1-2,4,6,10-13,16,20,22,25H,3,5,7-9,14-15H2,(H,33,34)/t20-,22+,25-/m0/s1
• InChIKey: LXEBKOWMUVXHOA-HOKHCIIBSA-N
• XLogP: 4.86
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 71140303) is 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21.

What is the InChIKey of 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?

The InChIKey is LXEBKOWMUVXHOA-HOKHCIIBSA-N. The full InChI is InChI=1S/C26H27F3N2O6S/c27-26(28,29)37-17-10-12-18(13-11-17)38(35,36)31-21-6-2-1-4-19(21)25(20-5-3-7-22(20)31)30(16-8-9-16)23(32)14-15-24(33)34/h1-2,4,6,10-13,16,20,22,25H,3,5,7-9,14-15H2,(H,33,34)/t20-,22+,25-/m0/s1.

What are the key properties of 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?

4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 552.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71140303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).