1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid

C32H30ClF4N3O6S — CID 129278629

About 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid

1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 129278629) has the molecular formula C32H30ClF4N3O6S and a molecular weight of 696.12 g/mol. Its IUPAC name is 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid
• PubChem CID: 129278629
• Molecular Formula: C32H30ClF4N3O6S
• Molecular Weight: 696.12 g/mol
• Exact Mass: 695.15
• IUPAC Name: 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CNC(=O)N1CCC(C(=O)O)CC1)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C32H30ClF4N3O6S/c1-19(29-25(33)6-3-7-26(29)34)14-20-8-9-28-27(15-20)40(47(44,45)24-5-2-4-22(16-24)32(35,36)37)18-23(46-28)17-38-31(43)39-12-10-21(11-13-39)30(41)42/h2-9,14-16,21,23H,10-13,17-18H2,1H3,(H,38,43)(H,41,42)/b19-14+/t23-/m0/s1
• InChIKey: LKZZYWSTQRZKBR-YHSGTQGLSA-N
• XLogP: 6.52
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.12
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid (CID 129278629) is 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CNC(=O)N1CCC(C(=O)O)CC1)O2)c1c(F)cccc1Cl.

What is the InChIKey of 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid?

The InChIKey is LKZZYWSTQRZKBR-YHSGTQGLSA-N. The full InChI is InChI=1S/C32H30ClF4N3O6S/c1-19(29-25(33)6-3-7-26(29)34)14-20-8-9-28-27(15-20)40(47(44,45)24-5-2-4-22(16-24)32(35,36)37)18-23(46-28)17-38-31(43)39-12-10-21(11-13-39)30(41)42/h2-9,14-16,21,23H,10-13,17-18H2,1H3,(H,38,43)(H,41,42)/b19-14+/t23-/m0/s1.

What are the key properties of 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid?

1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 696.12 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 129278629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).