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

C20H29F3N6O — CID 17480826

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H29F3N6O/c1-13-7-11-28(12-8-13)10-4-9-24-17(30)6-5-16-14(2)25-19-26-18(20(21,22)23)27-29(19)15(16)3/h13H,4-12H2,1-3H3,(H,24,30)
InChIKeyXTPXRBZSYQDRCN-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.93
Rot. Bonds7

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide (PubChem CID 17480826) has the molecular formula C20H29F3N6O and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide
PubChem CID17480826
Molecular FormulaC20H29F3N6O
Molecular Weight426.49 g/mol
Exact Mass426.24
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H29F3N6O/c1-13-7-11-28(12-8-13)10-4-9-24-17(30)6-5-16-14(2)25-19-26-18(20(21,22)23)27-29(19)15(16)3/h13H,4-12H2,1-3H3,(H,24,30)
InChIKeyXTPXRBZSYQDRCN-UHFFFAOYSA-N
XLogP2.93
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide (CID 17480826) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCCN1CCC(C)CC1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide?
The InChIKey is XTPXRBZSYQDRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N6O/c1-13-7-11-28(12-8-13)10-4-9-24-17(30)6-5-16-14(2)25-19-26-18(20(21,22)23)27-29(19)15(16)3/h13H,4-12H2,1-3H3,(H,24,30).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide has a molecular weight of 426.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide is sourced from PubChem (CID 17480826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).