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

C23H26F3N5O2 — CID 52932347

IUPAC2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
SMILESCn1cc([C@@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)c2ccc(OCC(F)(F)F)cn2)nn1
InChIInChI=1S/C23H26F3N5O2/c1-22(2,3)16-7-5-15(6-8-16)11-20(32)28-21(19-13-31(4)30-29-19)18-10-9-17(12-27-18)33-14-23(24,25)26/h5-10,12-13,21H,11,14H2,1-4H3,(H,28,32)/t21-/m0/s1
InChIKeyNWEAFSWNOFLGPP-NRFANRHFSA-N
MW461.49 g/mol
LogP3.90
Rot. Bonds7

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

2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (PubChem CID 52932347) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
PubChem CID52932347
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
SMILESCn1cc([C@@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)c2ccc(OCC(F)(F)F)cn2)nn1
InChIInChI=1S/C23H26F3N5O2/c1-22(2,3)16-7-5-15(6-8-16)11-20(32)28-21(19-13-31(4)30-29-19)18-10-9-17(12-27-18)33-14-23(24,25)26/h5-10,12-13,21H,11,14H2,1-4H3,(H,28,32)/t21-/m0/s1
InChIKeyNWEAFSWNOFLGPP-NRFANRHFSA-N
XLogP3.90
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (CID 52932347) is 2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is Cn1cc([C@@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)c2ccc(OCC(F)(F)F)cn2)nn1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The InChIKey is NWEAFSWNOFLGPP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-22(2,3)16-7-5-15(6-8-16)11-20(32)28-21(19-13-31(4)30-29-19)18-10-9-17(12-27-18)33-14-23(24,25)26/h5-10,12-13,21H,11,14H2,1-4H3,(H,28,32)/t21-/m0/s1.
What are the key properties of 2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide has a molecular weight of 461.49 g/mol, XLogP of 3.90, 7 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-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 52932347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).