2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C34H30F3N3O7 — CID 20602231

About 2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602231) has the molecular formula C34H30F3N3O7 and a molecular weight of 649.62 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602231
• Molecular Formula: C34H30F3N3O7
• Molecular Weight: 649.62 g/mol
• Exact Mass: 649.20
• IUPAC Name: 2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4cccc(OC(F)(F)F)c4)CC3)cc2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C34H30F3N3O7/c35-34(36,37)47-27-5-3-4-22(19-27)32(42)39-23-9-11-24(12-10-23)45-25-13-15-26(16-14-25)46-31-17-8-21(20-38-31)18-30(41)40-29-7-2-1-6-28(29)33(43)44/h1-8,13-17,19-20,23-24H,9-12,18H2,(H,39,42)(H,40,41)(H,43,44)
• InChIKey: CAIFLCWWRGNHKA-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 136.08 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	649.62
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602231) is 2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4cccc(OC(F)(F)F)c4)CC3)cc2)nc1)Nc1ccccc1C(=O)O.

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

The InChIKey is CAIFLCWWRGNHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O7/c35-34(36,37)47-27-5-3-4-22(19-27)32(42)39-23-9-11-24(12-10-23)45-25-13-15-26(16-14-25)46-31-17-8-21(20-38-31)18-30(41)40-29-7-2-1-6-28(29)33(43)44/h1-8,13-17,19-20,23-24H,9-12,18H2,(H,39,42)(H,40,41)(H,43,44).

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

2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 649.62 g/mol, XLogP of 6.77, 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-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).