9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride

C38H39ClF3N3O2 — CID 139789541

About 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride

9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride (PubChem CID 139789541) has the molecular formula C38H39ClF3N3O2 and a molecular weight of 662.20 g/mol. Its IUPAC name is 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
• PubChem CID: 139789541
• Molecular Formula: C38H39ClF3N3O2
• Molecular Weight: 662.20 g/mol
• Exact Mass: 661.27
• IUPAC Name: 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
• SMILES: Cl.O=C1c2cc3ccccc3cc2CN1CC1CCCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C38H38F3N3O2.ClH/c39-38(40,41)25-42-36(46)37(33-15-5-3-13-30(33)31-14-4-6-16-34(31)37)17-7-8-18-43-19-9-10-26(22-43)23-44-24-29-20-27-11-1-2-12-28(27)21-32(29)35(44)45;/h1-6,11-16,20-21,26H,7-10,17-19,22-25H2,(H,42,46);1H
• InChIKey: ZELCNEQWNZGNLL-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.20
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride?

The IUPAC name of 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride (CID 139789541) is 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride.

What is the SMILES notation for 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride?

The canonical SMILES for 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride is Cl.O=C1c2cc3ccccc3cc2CN1CC1CCCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride?

The InChIKey is ZELCNEQWNZGNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O2.ClH/c39-38(40,41)25-42-36(46)37(33-15-5-3-13-30(33)31-14-4-6-16-34(31)37)17-7-8-18-43-19-9-10-26(22-43)23-44-24-29-20-27-11-1-2-12-28(27)21-32(29)35(44)45;/h1-6,11-16,20-21,26H,7-10,17-19,22-25H2,(H,42,46);1H.

What are the key properties of 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride?

9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride has a molecular weight of 662.20 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-[(3-oxo-1H-benzo[f]isoindol-2-yl)methyl]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride is sourced from PubChem (CID 139789541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).