1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one

C36H34F6N6O2S — CID 42658719

About 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42658719) has the molecular formula C36H34F6N6O2S and a molecular weight of 728.76 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 42658719
• Molecular Formula: C36H34F6N6O2S
• Molecular Weight: 728.76 g/mol
• Exact Mass: 728.24
• IUPAC Name: 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
• SMILES: Cc1cccc(Cn2c3ccccc3c3nnc(SCCCCC(=O)N4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(C)C4)nc32)c1
• InChI: InChI=1S/C36H34F6N6O2S/c1-22-8-7-9-24(16-22)21-48-29-11-4-3-10-28(29)31-32(48)43-34(45-44-31)51-15-6-5-12-30(49)46-13-14-47(23(2)20-46)33(50)25-17-26(35(37,38)39)19-27(18-25)36(40,41)42/h3-4,7-11,16-19,23H,5-6,12-15,20-21H2,1-2H3
• InChIKey: FPBJRFIRFSPMPN-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.76
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?

The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one (CID 42658719) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one.

What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?

The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one is Cc1cccc(Cn2c3ccccc3c3nnc(SCCCCC(=O)N4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(C)C4)nc32)c1.

What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?

The InChIKey is FPBJRFIRFSPMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6N6O2S/c1-22-8-7-9-24(16-22)21-48-29-11-4-3-10-28(29)31-32(48)43-34(45-44-31)51-15-6-5-12-30(49)46-13-14-47(23(2)20-46)33(50)25-17-26(35(37,38)39)19-27(18-25)36(40,41)42/h3-4,7-11,16-19,23H,5-6,12-15,20-21H2,1-2H3.

What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 728.76 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42658719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).