1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid

C34H34ClF4N3O7S — CID 129278398

About 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid

1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 129278398) has the molecular formula C34H34ClF4N3O7S and a molecular weight of 740.17 g/mol. Its IUPAC name is 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
• PubChem CID: 129278398
• Molecular Formula: C34H34ClF4N3O7S
• Molecular Weight: 740.17 g/mol
• Exact Mass: 739.17
• IUPAC Name: 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
• SMILES: CCOc1ncc(C(F)(F)F)cc1S(=O)(=O)N1CC(CCC(=O)N2CCC(C(=O)O)CC2)Oc2ccc(C=C(C)c3c(F)cccc3Cl)cc21
• InChI: InChI=1S/C34H34ClF4N3O7S/c1-3-48-32-29(17-23(18-40-32)34(37,38)39)50(46,47)42-19-24(8-10-30(43)41-13-11-22(12-14-41)33(44)45)49-28-9-7-21(16-27(28)42)15-20(2)31-25(35)5-4-6-26(31)36/h4-7,9,15-18,22,24H,3,8,10-14,19H2,1-2H3,(H,44,45)
• InChIKey: CTKDEZUIPCIWIJ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 126.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.17
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid (CID 129278398) is 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid is CCOc1ncc(C(F)(F)F)cc1S(=O)(=O)N1CC(CCC(=O)N2CCC(C(=O)O)CC2)Oc2ccc(C=C(C)c3c(F)cccc3Cl)cc21.

What is the InChIKey of 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid?

The InChIKey is CTKDEZUIPCIWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF4N3O7S/c1-3-48-32-29(17-23(18-40-32)34(37,38)39)50(46,47)42-19-24(8-10-30(43)41-13-11-22(12-14-41)33(44)45)49-28-9-7-21(16-27(28)42)15-20(2)31-25(35)5-4-6-26(31)36/h4-7,9,15-18,22,24H,3,8,10-14,19H2,1-2H3,(H,44,45).

What are the key properties of 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid?

1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 740.17 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 129278398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).