5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile

C27H29F2N7O2 — CID 118979697

About 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile

5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (PubChem CID 118979697) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
• PubChem CID: 118979697
• Molecular Formula: C27H29F2N7O2
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
• SMILES: CN1CC[C@H](Oc2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCNC[C@@H]5F)c(C#N)c4)n3)cc2)[C@@H](F)C1
• InChI: InChI=1S/C27H29F2N7O2/c1-36-11-9-25(22(29)15-36)37-20-5-3-19(4-6-20)34-27-33-16-32-26(35-27)17-2-7-23(18(12-17)13-30)38-24-8-10-31-14-21(24)28/h2-7,12,16,21-22,24-25,31H,8-11,14-15H2,1H3,(H,32,33,34,35)/t21-,22-,24-,25-/m0/s1
• InChIKey: FOFNGFXZHSXEKX-TWVZQSRDSA-N
• XLogP: 3.65
• TPSA: 108.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (CID 118979697) is 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile is CN1CC[C@H](Oc2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCNC[C@@H]5F)c(C#N)c4)n3)cc2)[C@@H](F)C1.

What is the InChIKey of 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?

The InChIKey is FOFNGFXZHSXEKX-TWVZQSRDSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-36-11-9-25(22(29)15-36)37-20-5-3-19(4-6-20)34-27-33-16-32-26(35-27)17-2-7-23(18(12-17)13-30)38-24-8-10-31-14-21(24)28/h2-7,12,16,21-22,24-25,31H,8-11,14-15H2,1H3,(H,32,33,34,35)/t21-,22-,24-,25-/m0/s1.

What are the key properties of 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?

5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile has a molecular weight of 521.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).