4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid

C26H24F4N2O5 — CID 71117552

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

4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid (PubChem CID 71117552) has the molecular formula C26H24F4N2O5 and a molecular weight of 520.48 g/mol. Its IUPAC name is 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
• PubChem CID: 71117552
• Molecular Formula: C26H24F4N2O5
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.16
• IUPAC Name: 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N(C1CC1)C1c2cc(F)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCC21
• InChI: InChI=1S/C26H24F4N2O5/c27-15-3-9-21-19(13-15)24(31(16-4-5-16)22(33)11-12-23(34)35)18-8-10-20(18)32(21)25(36)14-1-6-17(7-2-14)37-26(28,29)30/h1-3,6-7,9,13,16,18,20,24H,4-5,8,10-12H2,(H,34,35)
• InChIKey: UHPPKPXQIKUNOJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid (CID 71117552) is 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)C1c2cc(F)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCC21.

What is the InChIKey of 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid?

The InChIKey is UHPPKPXQIKUNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O5/c27-15-3-9-21-19(13-15)24(31(16-4-5-16)22(33)11-12-23(34)35)18-8-10-20(18)32(21)25(36)14-1-6-17(7-2-14)37-26(28,29)30/h1-3,6-7,9,13,16,18,20,24H,4-5,8,10-12H2,(H,34,35).

What are the key properties of 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid?

4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid has a molecular weight of 520.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71117552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).