2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid

C33H29F3N4O7 — CID 20602673

About 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid

2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602673) has the molecular formula C33H29F3N4O7 and a molecular weight of 650.61 g/mol. Its IUPAC name is 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
• PubChem CID: 20602673
• Molecular Formula: C33H29F3N4O7
• Molecular Weight: 650.61 g/mol
• Exact Mass: 650.20
• IUPAC Name: 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1
• InChI: InChI=1S/C33H29F3N4O7/c34-33(35,36)47-26-12-8-22(9-13-26)39-32(44)38-21-6-10-23(11-7-21)45-24-14-16-25(17-15-24)46-29-18-5-20(19-37-29)30(41)40-28-4-2-1-3-27(28)31(42)43/h1-5,8-9,12-19,21,23H,6-7,10-11H2,(H,40,41)(H,42,43)(H2,38,39,44)
• InChIKey: FPGGLWWJPIFXDR-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The IUPAC name of 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid (CID 20602673) is 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1.

What is the InChIKey of 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The InChIKey is FPGGLWWJPIFXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O7/c34-33(35,36)47-26-12-8-22(9-13-26)39-32(44)38-21-6-10-23(11-7-21)45-24-14-16-25(17-15-24)46-29-18-5-20(19-37-29)30(41)40-28-4-2-1-3-27(28)31(42)43/h1-5,8-9,12-19,21,23H,6-7,10-11H2,(H,40,41)(H,42,43)(H2,38,39,44).

What are the key properties of 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 650.61 g/mol, XLogP of 7.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).