2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide

C22H24F3N5O2 — CID 52932101

IUPAC2-(4-tert-butylphenyl)-N-[(S)-2H-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[nH]n2)cc1
InChIInChI=1S/C22H24F3N5O2/c1-21(2,3)15-6-4-14(5-7-15)10-19(31)28-20(18-12-27-30-29-18)17-9-8-16(11-26-17)32-13-22(23,24)25/h4-9,11-12,20H,10,13H2,1-3H3,(H,28,31)(H,27,29,30)/t20-/m0/s1
InChIKeyIKLZRMDVIGSQMO-FQEVSTJZSA-N
MW447.46 g/mol
LogP3.89
Rot. Bonds7

About 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide

2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (PubChem CID 52932101) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
PubChem CID52932101
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name2-(4-tert-butylphenyl)-N-[(S)-2H-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[nH]n2)cc1
InChIInChI=1S/C22H24F3N5O2/c1-21(2,3)15-6-4-14(5-7-15)10-19(31)28-20(18-12-27-30-29-18)17-9-8-16(11-26-17)32-13-22(23,24)25/h4-9,11-12,20H,10,13H2,1-3H3,(H,28,31)(H,27,29,30)/t20-/m0/s1
InChIKeyIKLZRMDVIGSQMO-FQEVSTJZSA-N
XLogP3.89
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide (CID 52932101) is 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(S)-2H-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[nH]n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
The InChIKey is IKLZRMDVIGSQMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-21(2,3)15-6-4-14(5-7-15)10-19(31)28-20(18-12-27-30-29-18)17-9-8-16(11-26-17)32-13-22(23,24)25/h4-9,11-12,20H,10,13H2,1-3H3,(H,28,31)(H,27,29,30)/t20-/m0/s1.
What are the key properties of 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide?
2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide has a molecular weight of 447.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 52932101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).