N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide

C28H23F3N4O3 — CID 59943774

About N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide

N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 59943774) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 59943774
• Molecular Formula: C28H23F3N4O3
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@](N)(NC(=O)c2ccno2)C3)c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H23F3N4O3/c1-16-3-2-4-22(24(16)17-5-8-20(9-6-17)28(29,30)31)25(36)34-21-10-7-18-14-27(32,15-19(18)13-21)35-26(37)23-11-12-33-38-23/h2-13H,14-15,32H2,1H3,(H,34,36)(H,35,37)/t27-/m0/s1
• InChIKey: ZNCHUCHTZDCCSW-MHZLTWQESA-N
• XLogP: 5.10
• TPSA: 110.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide (CID 59943774) is N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide is Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@](N)(NC(=O)c2ccno2)C3)c1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is ZNCHUCHTZDCCSW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-16-3-2-4-22(24(16)17-5-8-20(9-6-17)28(29,30)31)25(36)34-21-10-7-18-14-27(32,15-19(18)13-21)35-26(37)23-11-12-33-38-23/h2-13H,14-15,32H2,1H3,(H,34,36)(H,35,37)/t27-/m0/s1.

What are the key properties of N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide?

N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 520.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 59943774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).