2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide

C26H27ClF4N6O — CID 137486649

About 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide

2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide (PubChem CID 137486649) has the molecular formula C26H27ClF4N6O and a molecular weight of 550.99 g/mol. Its IUPAC name is 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
• PubChem CID: 137486649
• Molecular Formula: C26H27ClF4N6O
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3cccc(C(F)(F)F)c3F)CC2)C1
• InChI: InChI=1S/C26H27ClF4N6O/c1-34(2)23(38)15-35-13-17-12-18(27)6-7-20(17)37-22(14-35)32-33-25(37)16-8-10-36(11-9-16)21-5-3-4-19(24(21)28)26(29,30)31/h3-7,12,16H,8-11,13-15H2,1-2H3
• InChIKey: BOOFZOKYXIIAAB-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide (CID 137486649) is 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3cccc(C(F)(F)F)c3F)CC2)C1.

What is the InChIKey of 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?

The InChIKey is BOOFZOKYXIIAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF4N6O/c1-34(2)23(38)15-35-13-17-12-18(27)6-7-20(17)37-22(14-35)32-33-25(37)16-8-10-36(11-9-16)21-5-3-4-19(24(21)28)26(29,30)31/h3-7,12,16H,8-11,13-15H2,1-2H3.

What are the key properties of 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?

2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide has a molecular weight of 550.99 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 137486649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).