4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid

C28H29F3N2O5 — CID 71139725

About 4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid

4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid (PubChem CID 71139725) has the molecular formula C28H29F3N2O5 and a molecular weight of 530.54 g/mol. Its IUPAC name is 4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid
• PubChem CID: 71139725
• Molecular Formula: C28H29F3N2O5
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.20
• IUPAC Name: 4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N(C1CCC1)[C@H]1c2ccccc2N(C(=O)c2cccc(OC(F)(F)F)c2)[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C28H29F3N2O5/c29-28(30,31)38-19-9-3-6-17(16-19)27(37)33-22-12-2-1-10-20(22)26(21-11-5-13-23(21)33)32(18-7-4-8-18)24(34)14-15-25(35)36/h1-3,6,9-10,12,16,18,21,23,26H,4-5,7-8,11,13-15H2,(H,35,36)/t21-,23+,26-/m0/s1
• InChIKey: VTCQZXVECDCEIH-SYVJQLTCSA-N
• XLogP: 5.70
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid (CID 71139725) is 4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CCC1)[C@H]1c2ccccc2N(C(=O)c2cccc(OC(F)(F)F)c2)[C@@H]2CCC[C@@H]21.

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

The InChIKey is VTCQZXVECDCEIH-SYVJQLTCSA-N. The full InChI is InChI=1S/C28H29F3N2O5/c29-28(30,31)38-19-9-3-6-17(16-19)27(37)33-22-12-2-1-10-20(22)26(21-11-5-13-23(21)33)32(18-7-4-8-18)24(34)14-15-25(35)36/h1-3,6,9-10,12,16,18,21,23,26H,4-5,7-8,11,13-15H2,(H,35,36)/t21-,23+,26-/m0/s1.

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

4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid has a molecular weight of 530.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71139725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).