methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate

C27H32F3N5O4 — CID 52932102

About methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate

methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate (PubChem CID 52932102) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate
• PubChem CID: 52932102
• Molecular Formula: C27H32F3N5O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.24
• IUPAC Name: methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)n1cc([C@@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)c2ccc(OCC(F)(F)F)cn2)nn1
• InChI: InChI=1S/C27H32F3N5O4/c1-25(2,3)18-9-7-17(8-10-18)13-22(36)32-23(20-12-11-19(14-31-20)39-16-27(28,29)30)21-15-35(34-33-21)26(4,5)24(37)38-6/h7-12,14-15,23H,13,16H2,1-6H3,(H,32,36)/t23-/m0/s1
• InChIKey: GINALLPTICQZKP-QHCPKHFHSA-N
• XLogP: 4.27
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate?

The IUPAC name of methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate (CID 52932102) is methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)n1cc([C@@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)c2ccc(OCC(F)(F)F)cn2)nn1.

What is the InChIKey of methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate?

The InChIKey is GINALLPTICQZKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-25(2,3)18-9-7-17(8-10-18)13-22(36)32-23(20-12-11-19(14-31-20)39-16-27(28,29)30)21-15-35(34-33-21)26(4,5)24(37)38-6/h7-12,14-15,23H,13,16H2,1-6H3,(H,32,36)/t23-/m0/s1.

What are the key properties of methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate?

methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate has a molecular weight of 547.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 52932102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).