2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid

C29H27ClF3N3O6 — CID 69315995

About 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid

2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid (PubChem CID 69315995) has the molecular formula C29H27ClF3N3O6 and a molecular weight of 606.00 g/mol. Its IUPAC name is 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid
• PubChem CID: 69315995
• Molecular Formula: C29H27ClF3N3O6
• Molecular Weight: 606.00 g/mol
• Exact Mass: 605.15
• IUPAC Name: 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid
• SMILES: COCOc1ccc(CCCOc2nn(Cc3ccccc3)cc2CC(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C29H27ClF3N3O6/c1-39-18-41-23-10-9-20(25(14-23)42-28-24(30)13-22(15-34-28)29(31,32)33)8-5-11-40-27-21(12-26(37)38)17-36(35-27)16-19-6-3-2-4-7-19/h2-4,6-7,9-10,13-15,17H,5,8,11-12,16,18H2,1H3,(H,37,38)
• InChIKey: FNQJNPFXMRGHRF-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.00
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid?

The IUPAC name of 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid (CID 69315995) is 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid.

What is the SMILES notation for 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid?

The canonical SMILES for 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid is COCOc1ccc(CCCOc2nn(Cc3ccccc3)cc2CC(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid?

The InChIKey is FNQJNPFXMRGHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O6/c1-39-18-41-23-10-9-20(25(14-23)42-28-24(30)13-22(15-34-28)29(31,32)33)8-5-11-40-27-21(12-26(37)38)17-36(35-27)16-19-6-3-2-4-7-19/h2-4,6-7,9-10,13-15,17H,5,8,11-12,16,18H2,1H3,(H,37,38).

What are the key properties of 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid?

2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid has a molecular weight of 606.00 g/mol, XLogP of 6.41, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzyl-3-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]propoxy]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 69315995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).