3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide

C26H26F3N3O — CID 162493579

About 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide

3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide (PubChem CID 162493579) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide
• PubChem CID: 162493579
• Molecular Formula: C26H26F3N3O
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.20
• IUPAC Name: 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide
• SMILES: CC(C)c1c(C(=O)N[C@H]2CCc3ccccc32)ccc(Nc2cccc(C(F)(F)F)c2)c1N
• InChI: InChI=1S/C26H26F3N3O/c1-15(2)23-20(25(33)32-21-12-10-16-6-3-4-9-19(16)21)11-13-22(24(23)30)31-18-8-5-7-17(14-18)26(27,28)29/h3-9,11,13-15,21,31H,10,12,30H2,1-2H3,(H,32,33)/t21-/m0/s1
• InChIKey: QTNOVZDWKABGNH-NRFANRHFSA-N
• XLogP: 6.57
• TPSA: 67.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide?

The IUPAC name of 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide (CID 162493579) is 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide.

What is the SMILES notation for 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide?

The canonical SMILES for 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide is CC(C)c1c(C(=O)N[C@H]2CCc3ccccc32)ccc(Nc2cccc(C(F)(F)F)c2)c1N.

What is the InChIKey of 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide?

The InChIKey is QTNOVZDWKABGNH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F3N3O/c1-15(2)23-20(25(33)32-21-12-10-16-6-3-4-9-19(16)21)11-13-22(24(23)30)31-18-8-5-7-17(14-18)26(27,28)29/h3-9,11,13-15,21,31H,10,12,30H2,1-2H3,(H,32,33)/t21-/m0/s1.

What are the key properties of 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide?

3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide has a molecular weight of 453.51 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-yl-4-[3-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 162493579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).