3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C26H29F3N2O6S — CID 129278636

About 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278636) has the molecular formula C26H29F3N2O6S and a molecular weight of 554.59 g/mol. Its IUPAC name is 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278636
• Molecular Formula: C26H29F3N2O6S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.17
• IUPAC Name: 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CCOc1ncc(C(F)(F)F)cc1S(=O)(=O)N1C[C@H](CCC(=O)O)Oc2ccc(C=C3CCCCC3)cc21
• InChI: InChI=1S/C26H29F3N2O6S/c1-2-36-25-23(14-19(15-30-25)26(27,28)29)38(34,35)31-16-20(9-11-24(32)33)37-22-10-8-18(13-21(22)31)12-17-6-4-3-5-7-17/h8,10,12-15,20H,2-7,9,11,16H2,1H3,(H,32,33)/t20-/m0/s1
• InChIKey: BDZKODPNFDJABA-FQEVSTJZSA-N
• XLogP: 5.67
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278636) is 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CCOc1ncc(C(F)(F)F)cc1S(=O)(=O)N1C[C@H](CCC(=O)O)Oc2ccc(C=C3CCCCC3)cc21.

What is the InChIKey of 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is BDZKODPNFDJABA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29F3N2O6S/c1-2-36-25-23(14-19(15-30-25)26(27,28)29)38(34,35)31-16-20(9-11-24(32)33)37-22-10-8-18(13-21(22)31)12-17-6-4-3-5-7-17/h8,10,12-15,20H,2-7,9,11,16H2,1H3,(H,32,33)/t20-/m0/s1.

What are the key properties of 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 554.59 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).