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

C26H30F3N5O4 — CID 135924259

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

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 135924259) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 135924259
• Molecular Formula: C26H30F3N5O4
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.22
• IUPAC Name: 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: COc1cc(O)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCOCC3)cc2)cc1C(C)C
• InChI: InChI=1S/C26H30F3N5O4/c1-16(2)19-12-20(21(35)13-22(19)37-3)23-31-32-24(25(36)30-15-26(27,28)29)34(23)18-6-4-17(5-7-18)14-33-8-10-38-11-9-33/h4-7,12-13,16,35H,8-11,14-15H2,1-3H3,(H,30,36)
• InChIKey: SWEBWHWSTZFVDA-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 135924259) is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-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-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is COc1cc(O)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCOCC3)cc2)cc1C(C)C.

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

The InChIKey is SWEBWHWSTZFVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-16(2)19-12-20(21(35)13-22(19)37-3)23-31-32-24(25(36)30-15-26(27,28)29)34(23)18-6-4-17(5-7-18)14-33-8-10-38-11-9-33/h4-7,12-13,16,35H,8-11,14-15H2,1-3H3,(H,30,36).

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

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).