1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C35H38F3N5O2S — CID 4562699

About 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 4562699) has the molecular formula C35H38F3N5O2S and a molecular weight of 649.78 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 4562699
• Molecular Formula: C35H38F3N5O2S
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.27
• IUPAC Name: 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H38F3N5O2S/c1-24-23-41(19-20-42(24)32(45)26-15-17-27(18-16-26)34(2,3)4)30(44)14-9-21-46-33-40-39-31(25-10-6-5-7-11-25)43(33)29-13-8-12-28(22-29)35(36,37)38/h5-8,10-13,15-18,22,24H,9,14,19-21,23H2,1-4H3
• InChIKey: CHXDORJSEUJKBF-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
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 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 4562699) is 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is CHXDORJSEUJKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O2S/c1-24-23-41(19-20-42(24)32(45)26-15-17-27(18-16-26)34(2,3)4)30(44)14-9-21-46-33-40-39-31(25-10-6-5-7-11-25)43(33)29-13-8-12-28(22-29)35(36,37)38/h5-8,10-13,15-18,22,24H,9,14,19-21,23H2,1-4H3.

What are the key properties of 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 649.78 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 4562699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).