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

C26H31F4N5O2 — CID 67169854

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

2-(4-tert-butylphenyl)-N-[(S)-[1-(1-fluoro-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (PubChem CID 67169854) has the molecular formula C26H31F4N5O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(S)-[1-(1-fluoro-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-[(S)-[1-(1-fluoro-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
• PubChem CID: 67169854
• Molecular Formula: C26H31F4N5O2
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.24
• IUPAC Name: 2-(4-tert-butylphenyl)-N-[(S)-[1-(1-fluoro-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)CF)nn2)cc1
• InChI: InChI=1S/C26H31F4N5O2/c1-24(2,3)18-8-6-17(7-9-18)12-22(36)32-23(21-14-35(34-33-21)25(4,5)15-27)20-11-10-19(13-31-20)37-16-26(28,29)30/h6-11,13-14,23H,12,15-16H2,1-5H3,(H,32,36)/t23-/m1/s1
• InChIKey: WCVFBIXGSGYILG-HSZRJFAPSA-N
• XLogP: 5.06
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(S)-[1-(1-fluoro-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-[(S)-[1-(1-fluoro-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (CID 67169854) is 2-(4-tert-butylphenyl)-N-[(S)-[1-(1-fluoro-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-[(S)-[1-(1-fluoro-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-[(S)-[1-(1-fluoro-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)CF)nn2)cc1.

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

The InChIKey is WCVFBIXGSGYILG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31F4N5O2/c1-24(2,3)18-8-6-17(7-9-18)12-22(36)32-23(21-14-35(34-33-21)25(4,5)15-27)20-11-10-19(13-31-20)37-16-26(28,29)30/h6-11,13-14,23H,12,15-16H2,1-5H3,(H,32,36)/t23-/m1/s1.

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

2-(4-tert-butylphenyl)-N-[(S)-[1-(1-fluoro-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide has a molecular weight of 521.56 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-N-[(S)-[1-(1-fluoro-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 67169854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).