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

C24H28F3N5O3 — CID 52932157

IUPAC2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)N[C@@H](c2ccc(OCC(F)(F)F)cn2)c2cn(CCO)nn2)cc1
InChIInChI=1S/C24H28F3N5O3/c1-23(2,3)17-6-4-16(5-7-17)12-21(34)29-22(20-14-32(10-11-33)31-30-20)19-9-8-18(13-28-19)35-15-24(25,26)27/h4-9,13-14,22,33H,10-12,15H2,1-3H3,(H,29,34)/t22-/m0/s1
InChIKeyYLZHFTHRWXQYRD-QFIPXVFZSA-N
MW491.51 g/mol
LogP3.35
Rot. Bonds9

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

2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (PubChem CID 52932157) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
PubChem CID52932157
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)N[C@@H](c2ccc(OCC(F)(F)F)cn2)c2cn(CCO)nn2)cc1
InChIInChI=1S/C24H28F3N5O3/c1-23(2,3)17-6-4-16(5-7-17)12-21(34)29-22(20-14-32(10-11-33)31-30-20)19-9-8-18(13-28-19)35-15-24(25,26)27/h4-9,13-14,22,33H,10-12,15H2,1-3H3,(H,29,34)/t22-/m0/s1
InChIKeyYLZHFTHRWXQYRD-QFIPXVFZSA-N
XLogP3.35
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (CID 52932157) is 2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)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-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)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(CCO)nn2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The InChIKey is YLZHFTHRWXQYRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-23(2,3)17-6-4-16(5-7-17)12-21(34)29-22(20-14-32(10-11-33)31-30-20)19-9-8-18(13-28-19)35-15-24(25,26)27/h4-9,13-14,22,33H,10-12,15H2,1-3H3,(H,29,34)/t22-/m0/s1.
What are the key properties of 2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide has a molecular weight of 491.51 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 52932157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).