1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one

C33H31F6N5O2S — CID 4003945

About 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (PubChem CID 4003945) has the molecular formula C33H31F6N5O2S and a molecular weight of 675.70 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• PubChem CID: 4003945
• Molecular Formula: C33H31F6N5O2S
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.21
• IUPAC Name: 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• SMILES: CC1CN(C(=O)CCCCSc2nnc(-c3ccccc3)n2-c2ccccc2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H31F6N5O2S/c1-22-21-42(15-16-43(22)30(46)24-18-25(32(34,35)36)20-26(19-24)33(37,38)39)28(45)14-8-9-17-47-31-41-40-29(23-10-4-2-5-11-23)44(31)27-12-6-3-7-13-27/h2-7,10-13,18-20,22H,8-9,14-17,21H2,1H3
• InChIKey: IDAVWPIJDKGYPS-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	7.61
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-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (CID 4003945) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is CC1CN(C(=O)CCCCSc2nnc(-c3ccccc3)n2-c2ccccc2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The InChIKey is IDAVWPIJDKGYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F6N5O2S/c1-22-21-42(15-16-43(22)30(46)24-18-25(32(34,35)36)20-26(19-24)33(37,38)39)28(45)14-8-9-17-47-31-41-40-29(23-10-4-2-5-11-23)44(31)27-12-6-3-7-13-27/h2-7,10-13,18-20,22H,8-9,14-17,21H2,1H3.

What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one has a molecular weight of 675.70 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is sourced from PubChem (CID 4003945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).