N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide

C16H22F3N5O — CID 55589441

IUPACN-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
SMILESCCC(C)N(C)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C16H22F3N5O/c1-6-9(2)23(5)13(25)8-7-12-10(3)20-15-21-14(16(17,18)19)22-24(15)11(12)4/h9H,6-8H2,1-5H3
InChIKeyQEDAAFRWXZMDBM-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.95
Rot. Bonds5

About N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide

N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide (PubChem CID 55589441) has the molecular formula C16H22F3N5O and a molecular weight of 357.38 g/mol. Its IUPAC name is N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
PubChem CID55589441
Molecular FormulaC16H22F3N5O
Molecular Weight357.38 g/mol
Exact Mass357.18
IUPAC NameN-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
SMILESCCC(C)N(C)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C16H22F3N5O/c1-6-9(2)23(5)13(25)8-7-12-10(3)20-15-21-14(16(17,18)19)22-24(15)11(12)4/h9H,6-8H2,1-5H3
InChIKeyQEDAAFRWXZMDBM-UHFFFAOYSA-N
XLogP2.95
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-hydroxyethyl)-N-methylpropanamide
CID 110886083
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-pentan-3-ylpropanamide
CID 134030154
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-phenylpropanamide
CID 36676315
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 26816839
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylbutan-2-yl)propanamide
CID 51265365
2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid
CID 119223730
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 38035306
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
CID 24514629
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 18115455
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(methylamino)propyl]propanamide
CID 120828780
N-[(2-bromophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 31215782
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120828779

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide?
The IUPAC name of N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide (CID 55589441) is N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide.
What is the SMILES notation for N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide?
The canonical SMILES for N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide is CCC(C)N(C)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.
What is the InChIKey of N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide?
The InChIKey is QEDAAFRWXZMDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O/c1-6-9(2)23(5)13(25)8-7-12-10(3)20-15-21-14(16(17,18)19)22-24(15)11(12)4/h9H,6-8H2,1-5H3.
What are the key properties of N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide?
N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide has a molecular weight of 357.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide is sourced from PubChem (CID 55589441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).