1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid

C29H26F6N2O6S — CID 167286216

About 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid

1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 167286216) has the molecular formula C29H26F6N2O6S and a molecular weight of 644.59 g/mol. Its IUPAC name is 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 167286216
• Molecular Formula: C29H26F6N2O6S
• Molecular Weight: 644.59 g/mol
• Exact Mass: 644.14
• IUPAC Name: 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)CC1
• InChI: InChI=1S/C29H26F6N2O6S/c30-21-10-19(11-22(14-21)43-28(31)32)18-4-5-26-25(12-18)37(44(40,41)24-3-1-2-20(13-24)29(33,34)35)16-23(42-26)15-36-8-6-17(7-9-36)27(38)39/h1-5,10-14,17,23,28H,6-9,15-16H2,(H,38,39)/t23-/m0/s1
• InChIKey: QSPOVXOQSKFAER-QHCPKHFHSA-N
• XLogP: 5.87
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid (CID 167286216) is 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)CC1.

What is the InChIKey of 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid?

The InChIKey is QSPOVXOQSKFAER-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26F6N2O6S/c30-21-10-19(11-22(14-21)43-28(31)32)18-4-5-26-25(12-18)37(44(40,41)24-3-1-2-20(13-24)29(33,34)35)16-23(42-26)15-36-8-6-17(7-9-36)27(38)39/h1-5,10-14,17,23,28H,6-9,15-16H2,(H,38,39)/t23-/m0/s1.

What are the key properties of 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid?

1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 644.59 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 167286216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).