9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride

C36H32Cl2F3N5O2 — CID 172704361

About 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride

9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride (PubChem CID 172704361) has the molecular formula C36H32Cl2F3N5O2 and a molecular weight of 694.59 g/mol. Its IUPAC name is 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride
• PubChem CID: 172704361
• Molecular Formula: C36H32Cl2F3N5O2
• Molecular Weight: 694.59 g/mol
• Exact Mass: 693.19
• IUPAC Name: 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(Nc1ccc(NCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1ccccc1-c1ccccn1
• InChI: InChI=1S/C36H30F3N5O2.2ClH/c37-36(38,39)23-43-34(46)35(29-14-5-3-10-25(29)26-11-4-6-15-30(26)35)19-9-21-40-24-17-18-32(42-22-24)44-33(45)28-13-2-1-12-27(28)31-16-7-8-20-41-31;;/h1-8,10-18,20,22,40H,9,19,21,23H2,(H,43,46)(H,42,44,45);2*1H
• InChIKey: DJQHXSUPQOPSGE-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.59
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
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 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride?

The IUPAC name of 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride (CID 172704361) is 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride.

What is the SMILES notation for 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride?

The canonical SMILES for 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(NCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1ccccc1-c1ccccn1.

What is the InChIKey of 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride?

The InChIKey is DJQHXSUPQOPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N5O2.2ClH/c37-36(38,39)23-43-34(46)35(29-14-5-3-10-25(29)26-11-4-6-15-30(26)35)19-9-21-40-24-17-18-32(42-22-24)44-33(45)28-13-2-1-12-27(28)31-16-7-8-20-41-31;;/h1-8,10-18,20,22,40H,9,19,21,23H2,(H,43,46)(H,42,44,45);2*1H.

What are the key properties of 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride?

9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride has a molecular weight of 694.59 g/mol, XLogP of 8.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[[6-[(2-pyridin-2-ylbenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;dihydrochloride is sourced from PubChem (CID 172704361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).