1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C48H51ClF6N16 — CID 159533888

About 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 159533888) has the molecular formula C48H51ClF6N16 and a molecular weight of 1001.49 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

• Compound Name: 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 159533888
• Molecular Formula: C48H51ClF6N16
• Molecular Weight: 1001.49 g/mol
• Exact Mass: 1000.41
• IUPAC Name: 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: FC(F)(F)C1CN(c2ccc(Cl)nc2)CCN1.FC(F)(F)C1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1.Nc1ncc2c3ccncc3n(C3CCCC3)c2n1
• InChI: InChI=1S/C24H25F3N8.C14H15N5.C10H11ClF3N3/c25-24(26,27)20-14-34(10-9-29-20)16-5-6-21(30-11-16)32-23-31-12-18-17-7-8-28-13-19(17)35(22(18)33-23)15-3-1-2-4-15;15-14-17-7-11-10-5-6-16-8-12(10)19(13(11)18-14)9-3-1-2-4-9;11-9-2-1-7(5-16-9)17-4-3-15-8(6-17)10(12,13)14/h5-8,11-13,15,20,29H,1-4,9-10,14H2,(H,30,31,32,33);5-9H,1-4H2,(H2,15,17,18);1-2,5,8,15H,3-4,6H2
• InChIKey: MDIOPGNKQPPCRE-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 181.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.49
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 159533888) is 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is FC(F)(F)C1CN(c2ccc(Cl)nc2)CCN1.FC(F)(F)C1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1.Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.

What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The InChIKey is MDIOPGNKQPPCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8.C14H15N5.C10H11ClF3N3/c25-24(26,27)20-14-34(10-9-29-20)16-5-6-21(30-11-16)32-23-31-12-18-17-7-8-28-13-19(17)35(22(18)33-23)15-3-1-2-4-15;15-14-17-7-11-10-5-6-16-8-12(10)19(13(11)18-14)9-3-1-2-4-9;11-9-2-1-7(5-16-9)17-4-3-15-8(6-17)10(12,13)14/h5-8,11-13,15,20,29H,1-4,9-10,14H2,(H,30,31,32,33);5-9H,1-4H2,(H2,15,17,18);1-2,5,8,15H,3-4,6H2.

What are the key properties of 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 1001.49 g/mol, XLogP of 9.33, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)piperazine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-N-[5-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 159533888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).