6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

C28H40FN7 — CID 14950930

About 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 14950930) has the molecular formula C28H40FN7 and a molecular weight of 493.68 g/mol. Its IUPAC name is 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 14950930
• Molecular Formula: C28H40FN7
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.33
• IUPAC Name: 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
• SMILES: C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)C3CCCCC3)CC2)n1
• InChI: InChI=1S/C28H40FN7/c1-3-16-30-26-33-27(31-17-4-2)35-28(34-26)36-18-14-24(15-19-36)32-20-25(21-8-6-5-7-9-21)22-10-12-23(29)13-11-22/h3-4,10-13,21,24-25,32H,1-2,5-9,14-20H2,(H2,30,31,33,34,35)
• InChIKey: XBYPJJQIYFPUCD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (CID 14950930) is 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)C3CCCCC3)CC2)n1.

What is the InChIKey of 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is XBYPJJQIYFPUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN7/c1-3-16-30-26-33-27(31-17-4-2)35-28(34-26)36-18-14-24(15-19-36)32-20-25(21-8-6-5-7-9-21)22-10-12-23(29)13-11-22/h3-4,10-13,21,24-25,32H,1-2,5-9,14-20H2,(H2,30,31,33,34,35).

What are the key properties of 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?

6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 493.68 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14950930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).