5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide

C27H30F5N5O3 — CID 170547981

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

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 170547981) has the molecular formula C27H30F5N5O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 170547981
• Molecular Formula: C27H30F5N5O3
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.23
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)c1cc(-c2nnc(C(=O)NCC(F)(F)C(F)(F)F)n2-c2ccc(CN3CCCCC3)cc2)c(O)cc1O
• InChI: InChI=1S/C27H30F5N5O3/c1-16(2)19-12-20(22(39)13-21(19)38)23-34-35-24(25(40)33-15-26(28,29)27(30,31)32)37(23)18-8-6-17(7-9-18)14-36-10-4-3-5-11-36/h6-9,12-13,16,38-39H,3-5,10-11,14-15H2,1-2H3,(H,33,40)
• InChIKey: ULAZXUSZYLUOPA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 103.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 170547981) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide is CC(C)c1cc(-c2nnc(C(=O)NCC(F)(F)C(F)(F)F)n2-c2ccc(CN3CCCCC3)cc2)c(O)cc1O.

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

The InChIKey is ULAZXUSZYLUOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5N5O3/c1-16(2)19-12-20(22(39)13-21(19)38)23-34-35-24(25(40)33-15-26(28,29)27(30,31)32)37(23)18-8-6-17(7-9-18)14-36-10-4-3-5-11-36/h6-9,12-13,16,38-39H,3-5,10-11,14-15H2,1-2H3,(H,33,40).

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

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 567.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170547981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).