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

C52H64F3N11O7 — CID 143939935

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

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 143939935) has the molecular formula C52H64F3N11O7 and a molecular weight of 1012.15 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 143939935
• Molecular Formula: C52H64F3N11O7
• Molecular Weight: 1012.15 g/mol
• Exact Mass: 1011.49
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)c1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O.CCN1CCN(Cc2ccc(-n3c(C(=O)NC)nnc3-c3cc(C(C)C)c(OC)cc3O)cc2)CC1
• InChI: InChI=1S/C27H36N6O3.C25H28F3N5O4/c1-6-31-11-13-32(14-12-31)17-19-7-9-20(10-8-19)33-25(29-30-26(33)27(35)28-4)22-15-21(18(2)3)24(36-5)16-23(22)34;1-15(2)18-11-19(21(35)12-20(18)34)22-30-31-23(24(36)29-14-25(26,27)28)33(22)17-5-3-16(4-6-17)13-32-7-9-37-10-8-32/h7-10,15-16,18,34H,6,11-14,17H2,1-5H3,(H,28,35);3-6,11-12,15,34-35H,7-10,13-14H2,1-2H3,(H,29,36)
• InChIKey: YARUQRJGZITTPK-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 208.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.15
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide (CID 143939935) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide is CC(C)c1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O.CCN1CCN(Cc2ccc(-n3c(C(=O)NC)nnc3-c3cc(C(C)C)c(OC)cc3O)cc2)CC1.

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

The InChIKey is YARUQRJGZITTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3.C25H28F3N5O4/c1-6-31-11-13-32(14-12-31)17-19-7-9-20(10-8-19)33-25(29-30-26(33)27(35)28-4)22-15-21(18(2)3)24(36-5)16-23(22)34;1-15(2)18-11-19(21(35)12-20(18)34)22-30-31-23(24(36)29-14-25(26,27)28)33(22)17-5-3-16(4-6-17)13-32-7-9-37-10-8-32/h7-10,15-16,18,34H,6,11-14,17H2,1-5H3,(H,28,35);3-6,11-12,15,34-35H,7-10,13-14H2,1-2H3,(H,29,36).

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

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 1012.15 g/mol, XLogP of 6.86, 15 rotatable bonds, 5 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)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 143939935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).