4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid

C27H25Cl2F3N2O4 — CID 71142285

About 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid (PubChem CID 71142285) has the molecular formula C27H25Cl2F3N2O4 and a molecular weight of 569.41 g/mol. Its IUPAC name is 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
• PubChem CID: 71142285
• Molecular Formula: C27H25Cl2F3N2O4
• Molecular Weight: 569.41 g/mol
• Exact Mass: 568.11
• IUPAC Name: 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)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(Cl)c(Cl)cc2N(C(=O)c2ccc(CC(F)(F)F)cc2)C2CCC21
• InChI: InChI=1S/C27H25Cl2F3N2O4/c28-19-11-18-22(12-20(19)29)34(26(38)15-3-1-14(2-4-15)13-27(30,31)32)21-8-7-17(21)25(18)33(16-5-6-16)23(35)9-10-24(36)37/h1-4,11-12,16-17,21,25H,5-10,13H2,(H,36,37)
• InChIKey: UATDYTANQHUNSR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.41
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid (CID 71142285) is 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)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(Cl)c(Cl)cc2N(C(=O)c2ccc(CC(F)(F)F)cc2)C2CCC21.

What is the InChIKey of 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid?

The InChIKey is UATDYTANQHUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O4/c28-19-11-18-22(12-20(19)29)34(26(38)15-3-1-14(2-4-15)13-27(30,31)32)21-8-7-17(21)25(18)33(16-5-6-16)23(35)9-10-24(36)37/h1-4,11-12,16-17,21,25H,5-10,13H2,(H,36,37).

What are the key properties of 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid?

4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid has a molecular weight of 569.41 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71142285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).