2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid

C36H30F3N3O7S — CID 20602737

About 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid

2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602737) has the molecular formula C36H30F3N3O7S and a molecular weight of 705.71 g/mol. Its IUPAC name is 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
• PubChem CID: 20602737
• Molecular Formula: C36H30F3N3O7S
• Molecular Weight: 705.71 g/mol
• Exact Mass: 705.18
• IUPAC Name: 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
• SMILES: O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)ccc3c2)nc1
• InChI: InChI=1S/C36H30F3N3O7S/c37-36(38,39)25-8-16-30(17-9-25)50(46,47)42-26-10-14-27(15-11-26)48-28-12-5-23-20-29(13-6-22(23)19-28)49-33-18-7-24(21-40-33)34(43)41-32-4-2-1-3-31(32)35(44)45/h1-9,12-13,16-21,26-27,42H,10-11,14-15H2,(H,41,43)(H,44,45)
• InChIKey: IZURGILXNXJHIH-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 143.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.71
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The IUPAC name of 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (CID 20602737) is 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)ccc3c2)nc1.

What is the InChIKey of 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The InChIKey is IZURGILXNXJHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O7S/c37-36(38,39)25-8-16-30(17-9-25)50(46,47)42-26-10-14-27(15-11-26)48-28-12-5-23-20-29(13-6-22(23)19-28)49-33-18-7-24(21-40-33)34(43)41-32-4-2-1-3-31(32)35(44)45/h1-9,12-13,16-21,26-27,42H,10-11,14-15H2,(H,41,43)(H,44,45).

What are the key properties of 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 705.71 g/mol, XLogP of 7.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).