3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide

C21H23F3N4O — CID 18126369

IUPAC3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C21H23F3N4O/c1-20(2,3)15-7-4-14(5-8-15)6-11-19(29)25-12-18-27-26-17-10-9-16(13-28(17)18)21(22,23)24/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,25,29)
InChIKeyBYMWPEYOOYYPOM-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.29
Rot. Bonds5

About 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide

3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide (PubChem CID 18126369) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide
PubChem CID18126369
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C21H23F3N4O/c1-20(2,3)15-7-4-14(5-8-15)6-11-19(29)25-12-18-27-26-17-10-9-16(13-28(17)18)21(22,23)24/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,25,29)
InChIKeyBYMWPEYOOYYPOM-UHFFFAOYSA-N
XLogP4.29
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dichlorophenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide
CID 38934796
2-(4-phenylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 24523382
N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18100245
4-(methylsulfonylmethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 24523423
3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 16571785
4,5-dimethyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 51111299
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 18126363
5-acetyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 18126401
1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
CID 31770733
3,5-dimethyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-4-carboxamide
CID 18100268
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 24547449
2-(2-nitrophenoxy)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 51260119

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide (CID 18126369) is 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide is CC(C)(C)c1ccc(CCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide?
The InChIKey is BYMWPEYOOYYPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-20(2,3)15-7-4-14(5-8-15)6-11-19(29)25-12-18-27-26-17-10-9-16(13-28(17)18)21(22,23)24/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,25,29).
What are the key properties of 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide?
3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide has a molecular weight of 404.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide is sourced from PubChem (CID 18126369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).