(2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate

C33H41F3N4O6 — CID 153279366

About (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate

(2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate (PubChem CID 153279366) has the molecular formula C33H41F3N4O6 and a molecular weight of 646.71 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate
• PubChem CID: 153279366
• Molecular Formula: C33H41F3N4O6
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.30
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate
• SMILES: CC(C)Oc1ccc(C(C)(C)C)cc1C(CC(=O)OOC(=O)C(F)(F)F)Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1
• InChI: InChI=1S/C33H41F3N4O6/c1-20(2)44-27-12-10-23(32(3,4)5)18-26(27)22(17-29(41)45-46-31(42)33(34,35)36)16-25-19-28(40(6)39-25)43-15-13-24-11-9-21-8-7-14-37-30(21)38-24/h9-12,18-20,22H,7-8,13-17H2,1-6H3,(H,37,38)
• InChIKey: WUTLTUSGPBFGKM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 113.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate (CID 153279366) is (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate is CC(C)Oc1ccc(C(C)(C)C)cc1C(CC(=O)OOC(=O)C(F)(F)F)Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate?

The InChIKey is WUTLTUSGPBFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N4O6/c1-20(2)44-27-12-10-23(32(3,4)5)18-26(27)22(17-29(41)45-46-31(42)33(34,35)36)16-25-19-28(40(6)39-25)43-15-13-24-11-9-21-8-7-14-37-30(21)38-24/h9-12,18-20,22H,7-8,13-17H2,1-6H3,(H,37,38).

What are the key properties of (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate?

(2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate has a molecular weight of 646.71 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-propan-2-yloxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butaneperoxoate is sourced from PubChem (CID 153279366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).