5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C56H64F3N13O8S — CID 170547910

About 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 170547910) has the molecular formula C56H64F3N13O8S and a molecular weight of 1136.27 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 170547910
• Molecular Formula: C56H64F3N13O8S
• Molecular Weight: 1136.27 g/mol
• Exact Mass: 1135.47
• IUPAC Name: 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: CCOc1cc(N2CCC(C(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C)c(O)cc6O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C56H64F3N13O8S/c1-5-80-48-29-40(14-15-43(48)62-55-60-31-45-50(63-55)72(81(4,78)79)44-9-7-6-8-41(44)54(77)66(45)3)69-22-18-38(19-23-69)53(76)70-20-16-37(17-21-70)33-68-26-24-67(25-27-68)32-36-10-12-39(13-11-36)71-49(42-28-35(2)46(73)30-47(42)74)64-65-51(71)52(75)61-34-56(57,58)59/h6-15,28-31,37-38,73-74H,5,16-27,32-34H2,1-4H3,(H,61,75)(H,60,62,63)
• InChIKey: OLGRUIBNBLBBJO-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 235.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.27
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 170547910) is 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CCOc1cc(N2CCC(C(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C)c(O)cc6O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C.

What is the InChIKey of 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is OLGRUIBNBLBBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64F3N13O8S/c1-5-80-48-29-40(14-15-43(48)62-55-60-31-45-50(63-55)72(81(4,78)79)44-9-7-6-8-41(44)54(77)66(45)3)69-22-18-38(19-23-69)53(76)70-20-16-37(17-21-70)33-68-26-24-67(25-27-68)32-36-10-12-39(13-11-36)71-49(42-28-35(2)46(73)30-47(42)74)64-65-51(71)52(75)61-34-56(57,58)59/h6-15,28-31,37-38,73-74H,5,16-27,32-34H2,1-4H3,(H,61,75)(H,60,62,63).

What are the key properties of 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1136.27 g/mol, XLogP of 6.84, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170547910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).