2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide

C24H25F6N5O2 — CID 52932416

IUPAC2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)N[C@@H](c2ccc(OCC(F)(F)F)cn2)c2cnnn2CC(F)(F)F)cc1
InChIInChI=1S/C24H25F6N5O2/c1-22(2,3)16-6-4-15(5-7-16)10-20(36)33-21(19-12-32-34-35(19)13-23(25,26)27)18-9-8-17(11-31-18)37-14-24(28,29)30/h4-9,11-12,21H,10,13-14H2,1-3H3,(H,33,36)/t21-/m0/s1
InChIKeyJOWJZHJEJQSVPI-NRFANRHFSA-N
MW529.49 g/mol
LogP4.92
Rot. Bonds8

About 2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide

2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide (PubChem CID 52932416) has the molecular formula C24H25F6N5O2 and a molecular weight of 529.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide
PubChem CID52932416
Molecular FormulaC24H25F6N5O2
Molecular Weight529.49 g/mol
Exact Mass529.19
IUPAC Name2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)N[C@@H](c2ccc(OCC(F)(F)F)cn2)c2cnnn2CC(F)(F)F)cc1
InChIInChI=1S/C24H25F6N5O2/c1-22(2,3)16-6-4-15(5-7-16)10-20(36)33-21(19-12-32-34-35(19)13-23(25,26)27)18-9-8-17(11-31-18)37-14-24(28,29)30/h4-9,11-12,21H,10,13-14H2,1-3H3,(H,33,36)/t21-/m0/s1
InChIKeyJOWJZHJEJQSVPI-NRFANRHFSA-N
XLogP4.92
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.92
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)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide (CID 52932416) is 2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide is CC(C)(C)c1ccc(CC(=O)N[C@@H](c2ccc(OCC(F)(F)F)cn2)c2cnnn2CC(F)(F)F)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide?
The InChIKey is JOWJZHJEJQSVPI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F6N5O2/c1-22(2,3)16-6-4-15(5-7-16)10-20(36)33-21(19-12-32-34-35(19)13-23(25,26)27)18-9-8-17(11-31-18)37-14-24(28,29)30/h4-9,11-12,21H,10,13-14H2,1-3H3,(H,33,36)/t21-/m0/s1.
What are the key properties of 2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide?
2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide has a molecular weight of 529.49 g/mol, XLogP of 4.92, 8 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)-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 52932416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).