(1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C25H27F3N2O — CID 170597761

About (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

(1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 170597761) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
• PubChem CID: 170597761
• Molecular Formula: C25H27F3N2O
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21
• IUPAC Name: (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
• SMILES: CN1CCC(C(=O)N2CCC3CC2c2cc(-c4cccc(C(F)(F)F)c4)ccc23)CC1
• InChI: InChI=1S/C25H27F3N2O/c1-29-10-7-16(8-11-29)24(31)30-12-9-19-15-23(30)22-14-18(5-6-21(19)22)17-3-2-4-20(13-17)25(26,27)28/h2-6,13-14,16,19,23H,7-12,15H2,1H3
• InChIKey: BVYOKHJZYGDDAY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?

The IUPAC name of (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 170597761) is (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

What is the SMILES notation for (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?

The canonical SMILES for (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is CN1CCC(C(=O)N2CCC3CC2c2cc(-c4cccc(C(F)(F)F)c4)ccc23)CC1.

What is the InChIKey of (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?

The InChIKey is BVYOKHJZYGDDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-29-10-7-16(8-11-29)24(31)30-12-9-19-15-23(30)22-14-18(5-6-21(19)22)17-3-2-4-20(13-17)25(26,27)28/h2-6,13-14,16,19,23H,7-12,15H2,1H3.

What are the key properties of (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?

(1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone has a molecular weight of 428.50 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl)-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is sourced from PubChem (CID 170597761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).