4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

C43H47F4N7O2 — CID 168992409

About 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (PubChem CID 168992409) has the molecular formula C43H47F4N7O2 and a molecular weight of 769.89 g/mol. Its IUPAC name is 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
• PubChem CID: 168992409
• Molecular Formula: C43H47F4N7O2
• Molecular Weight: 769.89 g/mol
• Exact Mass: 769.37
• IUPAC Name: 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
• SMILES: Cn1c(C2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6F)CC5)cc4)CC3)CC2)cc2ccc(N3CCC(=O)NC3=O)cc21
• InChI: InChI=1S/C43H47F4N7O2/c1-50-37(24-32-4-8-35(25-38(32)50)54-23-16-39(55)49-42(54)56)31-12-17-51(18-13-31)27-28-10-19-52(20-11-28)34-6-2-29(3-7-34)30-14-21-53(22-15-30)36-9-5-33(26-48)40(41(36)44)43(45,46)47/h2-9,24-25,28,30-31H,10-23,27H2,1H3,(H,49,55,56)
• InChIKey: BRMQKMIIUTXZIM-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 87.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.89
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (CID 168992409) is 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is Cn1c(C2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6F)CC5)cc4)CC3)CC2)cc2ccc(N3CCC(=O)NC3=O)cc21.

What is the InChIKey of 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?

The InChIKey is BRMQKMIIUTXZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F4N7O2/c1-50-37(24-32-4-8-35(25-38(32)50)54-23-16-39(55)49-42(54)56)31-12-17-51(18-13-31)27-28-10-19-52(20-11-28)34-6-2-29(3-7-34)30-14-21-53(22-15-30)36-9-5-33(26-48)40(41(36)44)43(45,46)47/h2-9,24-25,28,30-31H,10-23,27H2,1H3,(H,49,55,56).

What are the key properties of 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?

4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile has a molecular weight of 769.89 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).