2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

C33H33FN2O2 — CID 91418121

About 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (PubChem CID 91418121) has the molecular formula C33H33FN2O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
• PubChem CID: 91418121
• Molecular Formula: C33H33FN2O2
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
• SMILES: O=C(N[C@@H]1c2cc(CNCCCCc3ccccc3)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1F
• InChI: InChI=1S/C33H33FN2O2/c34-30-20-26(25-12-5-2-6-13-25)16-17-28(30)33(38)36-32-29-19-24(14-15-27(29)21-31(32)37)22-35-18-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,12-17,19-20,31-32,35,37H,7-8,11,18,21-22H2,(H,36,38)/t31-,32-/m1/s1
• InChIKey: WIJHOWQQTXFSLV-ROJLCIKYSA-N
• XLogP: 5.99
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
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 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?

The IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (CID 91418121) is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.

What is the SMILES notation for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?

The canonical SMILES for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is O=C(N[C@@H]1c2cc(CNCCCCc3ccccc3)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1F.

What is the InChIKey of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?

The InChIKey is WIJHOWQQTXFSLV-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H33FN2O2/c34-30-20-26(25-12-5-2-6-13-25)16-17-28(30)33(38)36-32-29-19-24(14-15-27(29)21-31(32)37)22-35-18-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,12-17,19-20,31-32,35,37H,7-8,11,18,21-22H2,(H,36,38)/t31-,32-/m1/s1.

What are the key properties of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?

2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide has a molecular weight of 508.64 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(4-phenylbutylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 91418121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).