2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C33H30F3N3O7S — CID 20602265

About 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602265) has the molecular formula C33H30F3N3O7S and a molecular weight of 669.68 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602265
• Molecular Formula: C33H30F3N3O7S
• Molecular Weight: 669.68 g/mol
• Exact Mass: 669.18
• IUPAC Name: 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OC3CCC(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C33H30F3N3O7S/c34-33(35,36)22-6-16-27(17-7-22)47(43,44)39-23-8-10-24(11-9-23)45-25-12-14-26(15-13-25)46-31-18-5-21(20-37-31)19-30(40)38-29-4-2-1-3-28(29)32(41)42/h1-7,12-18,20,23-24,39H,8-11,19H2,(H,38,40)(H,41,42)
• InChIKey: UNHVQNDAFSSOAA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 143.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.68
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602265) is 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)nc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is UNHVQNDAFSSOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O7S/c34-33(35,36)22-6-16-27(17-7-22)47(43,44)39-23-8-10-24(11-9-23)45-25-12-14-26(15-13-25)46-31-18-5-21(20-37-31)19-30(40)38-29-4-2-1-3-28(29)32(41)42/h1-7,12-18,20,23-24,39H,8-11,19H2,(H,38,40)(H,41,42).

What are the key properties of 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 669.68 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).