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

C27H32F3N5O3 — CID 135924271

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

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 135924271) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-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-(piperidin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 135924271
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-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(CN3CCCCC3)cc2)cc1C(C)C
• InChI: InChI=1S/C27H32F3N5O3/c1-17(2)20-13-21(22(36)14-23(20)38-3)24-32-33-25(26(37)31-16-27(28,29)30)35(24)19-9-7-18(8-10-19)15-34-11-5-4-6-12-34/h7-10,13-14,17,36H,4-6,11-12,15-16H2,1-3H3,(H,31,37)
• InChIKey: IUKATQBJYNLUTG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-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-(piperidin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 135924271) is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-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-(piperidin-1-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-(piperidin-1-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(CN3CCCCC3)cc2)cc1C(C)C.

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

The InChIKey is IUKATQBJYNLUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-17(2)20-13-21(22(36)14-23(20)38-3)24-32-33-25(26(37)31-16-27(28,29)30)35(24)19-9-7-18(8-10-19)15-34-11-5-4-6-12-34/h7-10,13-14,17,36H,4-6,11-12,15-16H2,1-3H3,(H,31,37).

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

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).