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

C23H27F3N6O — CID 46540374

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

N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 46540374) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
• PubChem CID: 46540374
• Molecular Formula: C23H27F3N6O
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.22
• IUPAC Name: N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
• SMILES: Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccccc1N1CCCCCC1
• InChI: InChI=1S/C23H27F3N6O/c1-15-17(16(2)32-22(27-15)29-21(30-32)23(24,25)26)11-12-20(33)28-18-9-5-6-10-19(18)31-13-7-3-4-8-14-31/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,28,33)
• InChIKey: LWEVXMYGHSTETQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 46540374) is N-[2-(azepan-1-yl)phenyl]-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-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccccc1N1CCCCCC1.

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

The InChIKey is LWEVXMYGHSTETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O/c1-15-17(16(2)32-22(27-15)29-21(30-32)23(24,25)26)11-12-20(33)28-18-9-5-6-10-19(18)31-13-7-3-4-8-14-31/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,28,33).

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

N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 460.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 46540374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).