2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

C31H36F3N3O3 — CID 157338542

About 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (PubChem CID 157338542) has the molecular formula C31H36F3N3O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• PubChem CID: 157338542
• Molecular Formula: C31H36F3N3O3
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.27
• IUPAC Name: 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• SMILES: CC(C)C[C@H](CCN)c1ccc2c(c1N)Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1
• InChI: InChI=1S/C20H26N2.C11H10F3NO3/c1-13(2)11-15(9-10-21)17-7-8-18-16-6-4-3-5-14(16)12-19(18)20(17)22;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h3-8,13,15H,9-12,21-22H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)/t15-;/m0./s1
• InChIKey: BGCXNKATNPHWFA-RSAXXLAASA-N
• XLogP: 6.92
• TPSA: 111.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?

The IUPAC name of 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (CID 157338542) is 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.

What is the SMILES notation for 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?

The canonical SMILES for 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is CC(C)C[C@H](CCN)c1ccc2c(c1N)Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1.

What is the InChIKey of 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?

The InChIKey is BGCXNKATNPHWFA-RSAXXLAASA-N. The full InChI is InChI=1S/C20H26N2.C11H10F3NO3/c1-13(2)11-15(9-10-21)17-7-8-18-16-6-4-3-5-14(16)12-19(18)20(17)22;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h3-8,13,15H,9-12,21-22H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)/t15-;/m0./s1.

What are the key properties of 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?

2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid has a molecular weight of 555.64 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-amino-5-methylhexan-3-yl]-9H-fluoren-1-amine;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 157338542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).