3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

C24H20F6N2O3 — CID 99987687

About 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (PubChem CID 99987687) has the molecular formula C24H20F6N2O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
• PubChem CID: 99987687
• Molecular Formula: C24H20F6N2O3
• Molecular Weight: 498.42 g/mol
• Exact Mass: 498.14
• IUPAC Name: 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
• InChI: InChI=1S/C24H20F6N2O3/c25-23(26,27)14-8-13(9-15(11-14)24(28,29)30)21-17-3-1-2-16(17)18-10-12(4-5-19(18)32-21)22(35)31-7-6-20(33)34/h1-2,4-5,8-11,16-17,21,32H,3,6-7H2,(H,31,35)(H,33,34)/t16-,17+,21-/m1/s1
• InChIKey: AGLJHKDQSANDEZ-LLGFUMIMSA-N
• XLogP: 5.76
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (CID 99987687) is 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2.

What is the InChIKey of 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?

The InChIKey is AGLJHKDQSANDEZ-LLGFUMIMSA-N. The full InChI is InChI=1S/C24H20F6N2O3/c25-23(26,27)14-8-13(9-15(11-14)24(28,29)30)21-17-3-1-2-16(17)18-10-12(4-5-19(18)32-21)22(35)31-7-6-20(33)34/h1-2,4-5,8-11,16-17,21,32H,3,6-7H2,(H,31,35)(H,33,34)/t16-,17+,21-/m1/s1.

What are the key properties of 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?

3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 498.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 99987687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).