4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid

C32H28F6N2O6 — CID 89307114

About 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid

4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid (PubChem CID 89307114) has the molecular formula C32H28F6N2O6 and a molecular weight of 650.57 g/mol. Its IUPAC name is 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid
• PubChem CID: 89307114
• Molecular Formula: C32H28F6N2O6
• Molecular Weight: 650.57 g/mol
• Exact Mass: 650.19
• IUPAC Name: 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid
• SMILES: O=C(O)CCCNC(=O)c1ccc(OC(F)(F)F)cc1[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@H]12
• InChI: InChI=1S/C32H28F6N2O6/c33-31(34,35)45-19-12-10-18(11-13-19)30(44)40-25-7-2-1-5-22(25)28(23-6-3-8-26(23)40)24-17-20(46-32(36,37)38)14-15-21(24)29(43)39-16-4-9-27(41)42/h1-2,5,7,10-15,17,23,26,28H,3-4,6,8-9,16H2,(H,39,43)(H,41,42)/t23-,26+,28-/m0/s1
• InChIKey: BOKYYFQHFOUTKZ-AQHOXQCLSA-N
• XLogP: 7.04
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.57
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid?

The IUPAC name of 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid (CID 89307114) is 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid?

The canonical SMILES for 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ccc(OC(F)(F)F)cc1[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@H]12.

What is the InChIKey of 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid?

The InChIKey is BOKYYFQHFOUTKZ-AQHOXQCLSA-N. The full InChI is InChI=1S/C32H28F6N2O6/c33-31(34,35)45-19-12-10-18(11-13-19)30(44)40-25-7-2-1-5-22(25)28(23-6-3-8-26(23)40)24-17-20(46-32(36,37)38)14-15-21(24)29(43)39-16-4-9-27(41)42/h1-2,5,7,10-15,17,23,26,28H,3-4,6,8-9,16H2,(H,39,43)(H,41,42)/t23-,26+,28-/m0/s1.

What are the key properties of 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid?

4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid has a molecular weight of 650.57 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 89307114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).