N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C21H25F6N5OS — CID 58267370

About N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 58267370) has the molecular formula C21H25F6N5OS and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 58267370
• Molecular Formula: C21H25F6N5OS
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: CC(C)(C)c1cc(C(F)(F)F)nc(SCCNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)n1
• InChI: InChI=1S/C21H25F6N5OS/c1-19(2,3)14-10-15(20(22,23)24)30-18(29-14)34-9-8-28-16(33)11-32-13-7-5-4-6-12(13)17(31-32)21(25,26)27/h10H,4-9,11H2,1-3H3,(H,28,33)
• InChIKey: PVVUQFZMLJYJJY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The IUPAC name of N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 58267370) is N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

What is the SMILES notation for N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The canonical SMILES for N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CC(C)(C)c1cc(C(F)(F)F)nc(SCCNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)n1.

What is the InChIKey of N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The InChIKey is PVVUQFZMLJYJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F6N5OS/c1-19(2,3)14-10-15(20(22,23)24)30-18(29-14)34-9-8-28-16(33)11-32-13-7-5-4-6-12(13)17(31-32)21(25,26)27/h10H,4-9,11H2,1-3H3,(H,28,33).

What are the key properties of N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 509.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 58267370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).