4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid

C27H29F3N2O4 — CID 71118802

About 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid

4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid (PubChem CID 71118802) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid
• PubChem CID: 71118802
• Molecular Formula: C27H29F3N2O4
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.21
• IUPAC Name: 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid
• SMILES: O=C(O)CCCN[C@]1(C2CC2)c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C27H29F3N2O4/c28-27(29,30)36-19-14-10-17(11-15-19)25(35)32-22-7-2-1-5-20(22)26(18-12-13-18,21-6-3-8-23(21)32)31-16-4-9-24(33)34/h1-2,5,7,10-11,14-15,18,21,23,31H,3-4,6,8-9,12-13,16H2,(H,33,34)/t21-,23+,26+/m0/s1
• InChIKey: URTSQVJYFNCFHO-POGFHVCPSA-N
• XLogP: 5.47
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid (CID 71118802) is 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid.

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

The canonical SMILES for 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid is O=C(O)CCCN[C@]1(C2CC2)c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21.

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

The InChIKey is URTSQVJYFNCFHO-POGFHVCPSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c28-27(29,30)36-19-14-10-17(11-15-19)25(35)32-22-7-2-1-5-20(22)26(18-12-13-18,21-6-3-8-23(21)32)31-16-4-9-24(33)34/h1-2,5,7,10-11,14-15,18,21,23,31H,3-4,6,8-9,12-13,16H2,(H,33,34)/t21-,23+,26+/m0/s1.

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

4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid has a molecular weight of 502.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]butanoic acid is sourced from PubChem (CID 71118802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).