(3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid

C29H34F3N3O6 — CID 67330887

About (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid

(3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67330887) has the molecular formula C29H34F3N3O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid
• PubChem CID: 67330887
• Molecular Formula: C29H34F3N3O6
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.24
• IUPAC Name: (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid
• SMILES: COCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N[C@@H]3CN(C(=O)O)CC[C@H]3c3ccccc3)cc21
• InChI: InChI=1S/C29H34F3N3O6/c1-28(2)26(37)35(12-7-8-14-40-3)23-15-20(21(29(30,31)32)16-24(23)41-28)25(36)33-22-17-34(27(38)39)13-11-19(22)18-9-5-4-6-10-18/h4-6,9-10,15-16,19,22H,7-8,11-14,17H2,1-3H3,(H,33,36)(H,38,39)/t19-,22+/m0/s1
• InChIKey: OTOMMWXVPGBQIJ-SIKLNZKXSA-N
• XLogP: 4.90
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
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 (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid?

The IUPAC name of (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid (CID 67330887) is (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid?

The canonical SMILES for (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid is COCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N[C@@H]3CN(C(=O)O)CC[C@H]3c3ccccc3)cc21.

What is the InChIKey of (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid?

The InChIKey is OTOMMWXVPGBQIJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C29H34F3N3O6/c1-28(2)26(37)35(12-7-8-14-40-3)23-15-20(21(29(30,31)32)16-24(23)41-28)25(36)33-22-17-34(27(38)39)13-11-19(22)18-9-5-4-6-10-18/h4-6,9-10,15-16,19,22H,7-8,11-14,17H2,1-3H3,(H,33,36)(H,38,39)/t19-,22+/m0/s1.

What are the key properties of (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid?

(3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 577.60 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67330887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).