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

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

N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 46461284) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound Name	N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID	46461284
Molecular Formula	C22H26F3N5O3
Molecular Weight	465.48 g/mol
Exact Mass	465.20
IUPAC Name	N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILES	CCCCOc1ccc(OC)cc1NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChI	InChI=1S/C22H26F3N5O3/c1-5-6-11-33-18-9-7-15(32-4)12-17(18)27-19(31)10-8-16-13(2)26-21-28-20(22(23,24)25)29-30(21)14(16)3/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,27,31)
InChIKey	DJLCZCGZBANCHZ-UHFFFAOYSA-N
XLogP	4.52
TPSA	90.64 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The IUPAC name of N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 46461284) is N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

What is the SMILES notation for N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The canonical SMILES for N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is CCCCOc1ccc(OC)cc1NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.

What is the InChIKey of N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The InChIKey is DJLCZCGZBANCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-5-6-11-33-18-9-7-15(32-4)12-17(18)27-19(31)10-8-16-13(2)26-21-28-20(22(23,24)25)29-30(21)14(16)3/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,27,31).

What are the key properties of N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 465.48 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 46461284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).