4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline

C22H15F9N6 — CID 87299306

About 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline

4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline (PubChem CID 87299306) has the molecular formula C22H15F9N6 and a molecular weight of 534.39 g/mol. Its IUPAC name is 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline.

Molecular Properties

• Compound Name: 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
• PubChem CID: 87299306
• Molecular Formula: C22H15F9N6
• Molecular Weight: 534.39 g/mol
• Exact Mass: 534.12
• IUPAC Name: 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
• SMILES: Cc1cc(Cn2cc(-n3cnc(C(F)(F)F)n3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)ccc1N
• InChI: InChI=1S/C22H15F9N6/c1-11-4-12(2-3-16(11)32)8-36-9-17(37-10-33-19(35-37)22(29,30)31)18(34-36)13-5-14(20(23,24)25)7-15(6-13)21(26,27)28/h2-7,9-10H,8,32H2,1H3
• InChIKey: SNEFNFSSGCDVFY-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 74.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.39
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline?

The IUPAC name of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline (CID 87299306) is 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline.

What is the SMILES notation for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline?

The canonical SMILES for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline is Cc1cc(Cn2cc(-n3cnc(C(F)(F)F)n3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)ccc1N.

What is the InChIKey of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline?

The InChIKey is SNEFNFSSGCDVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F9N6/c1-11-4-12(2-3-16(11)32)8-36-9-17(37-10-33-19(35-37)22(29,30)31)18(34-36)13-5-14(20(23,24)25)7-15(6-13)21(26,27)28/h2-7,9-10H,8,32H2,1H3.

What are the key properties of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline?

4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline has a molecular weight of 534.39 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline is sourced from PubChem (CID 87299306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).