2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide

C26H32F3N5O3 — CID 52932103

About 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide

2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (PubChem CID 52932103) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
• PubChem CID: 52932103
• Molecular Formula: C26H32F3N5O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
• SMILES: CC(C)(C)c1ccc(CC(=O)N[C@@H](c2ccc(OCC(F)(F)F)cn2)c2cn(C(C)(C)CO)nn2)cc1
• InChI: InChI=1S/C26H32F3N5O3/c1-24(2,3)18-8-6-17(7-9-18)12-22(36)31-23(21-14-34(33-32-21)25(4,5)15-35)20-11-10-19(13-30-20)37-16-26(27,28)29/h6-11,13-14,23,35H,12,15-16H2,1-5H3,(H,31,36)/t23-/m0/s1
• InChIKey: MBQGVJIYZBNUQU-QHCPKHFHSA-N
• XLogP: 4.09
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?

The IUPAC name of 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (CID 52932103) is 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide.

What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?

The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is CC(C)(C)c1ccc(CC(=O)N[C@@H](c2ccc(OCC(F)(F)F)cn2)c2cn(C(C)(C)CO)nn2)cc1.

What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?

The InChIKey is MBQGVJIYZBNUQU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-24(2,3)18-8-6-17(7-9-18)12-22(36)31-23(21-14-34(33-32-21)25(4,5)15-35)20-11-10-19(13-30-20)37-16-26(27,28)29/h6-11,13-14,23,35H,12,15-16H2,1-5H3,(H,31,36)/t23-/m0/s1.

What are the key properties of 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?

2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide has a molecular weight of 519.57 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 52932103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).