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

C30H32F3N5O3 — CID 52932052

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

2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (PubChem CID 52932052) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
• PubChem CID: 52932052
• Molecular Formula: C30H32F3N5O3
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.25
• IUPAC Name: 2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
• SMILES: COc1ccc(Cn2cc([C@@H](NC(=O)Cc3ccc(C(C)(C)C)cc3)c3ccc(OCC(F)(F)F)cn3)nn2)cc1
• InChI: InChI=1S/C30H32F3N5O3/c1-29(2,3)22-9-5-20(6-10-22)15-27(39)35-28(25-14-13-24(16-34-25)41-19-30(31,32)33)26-18-38(37-36-26)17-21-7-11-23(40-4)12-8-21/h5-14,16,18,28H,15,17,19H2,1-4H3,(H,35,39)/t28-/m0/s1
• InChIKey: QWTDUFOADPZCNV-NDEPHWFRSA-N
• XLogP: 5.42
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (CID 52932052) is 2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?

The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is COc1ccc(Cn2cc([C@@H](NC(=O)Cc3ccc(C(C)(C)C)cc3)c3ccc(OCC(F)(F)F)cn3)nn2)cc1.

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

The InChIKey is QWTDUFOADPZCNV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-29(2,3)22-9-5-20(6-10-22)15-27(39)35-28(25-14-13-24(16-34-25)41-19-30(31,32)33)26-18-38(37-36-26)17-21-7-11-23(40-4)12-8-21/h5-14,16,18,28H,15,17,19H2,1-4H3,(H,35,39)/t28-/m0/s1.

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

2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide has a molecular weight of 567.61 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 52932052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).