5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C52H62F3N11O7 — CID 136654392

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 136654392) has the molecular formula C52H62F3N11O7 and a molecular weight of 1010.13 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 136654392
• Molecular Formula: C52H62F3N11O7
• Molecular Weight: 1010.13 g/mol
• Exact Mass: 1009.48
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: CCN1CCN(Cc2ccc(-n3c(C(=O)NC)nnc3-c3cc(C(C)C)c(OC)cc3O)cc2)CC1N(CC(F)(F)F)C(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C52H62F3N11O7/c1-8-63-18-17-62(28-34-11-13-35(14-12-34)65-46(57-59-48(65)50(70)56-6)40-24-38(32(4)5)44(72-7)26-43(40)69)29-45(63)64(30-52(53,54)55)51(71)49-60-58-47(39-23-37(31(2)3)41(67)25-42(39)68)66(49)36-15-9-33(10-16-36)27-61-19-21-73-22-20-61/h9-16,23-26,31-32,45,67-69H,8,17-22,27-30H2,1-7H3,(H,56,70)
• InChIKey: YBZMGKRCNBCPSC-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 199.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.13
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 136654392) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CCN1CCN(Cc2ccc(-n3c(C(=O)NC)nnc3-c3cc(C(C)C)c(OC)cc3O)cc2)CC1N(CC(F)(F)F)C(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCOCC2)cc1.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is YBZMGKRCNBCPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62F3N11O7/c1-8-63-18-17-62(28-34-11-13-35(14-12-34)65-46(57-59-48(65)50(70)56-6)40-24-38(32(4)5)44(72-7)26-43(40)69)29-45(63)64(30-52(53,54)55)51(71)49-60-58-47(39-23-37(31(2)3)41(67)25-42(39)68)66(49)36-15-9-33(10-16-36)27-61-19-21-73-22-20-61/h9-16,23-26,31-32,45,67-69H,8,17-22,27-30H2,1-7H3,(H,56,70).

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1010.13 g/mol, XLogP of 6.91, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[1-ethyl-4-[[4-[3-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-5-(methylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-2-yl]-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136654392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).