2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

C28H29F2N7O2 — CID 118978952

About 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978952) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118978952
• Molecular Formula: C28H29F2N7O2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C5CCNCC5)cc4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C28H29F2N7O2/c1-18(38)37-13-10-25(28(29,30)16-37)39-24-7-4-21(14-22(24)15-31)26-33-17-34-27(36-26)35-23-5-2-19(3-6-23)20-8-11-32-12-9-20/h2-7,14,17,20,25,32H,8-13,16H2,1H3,(H,33,34,35,36)/t25-/m0/s1
• InChIKey: WYPVUHJMFDLNSM-VWLOTQADSA-N
• XLogP: 4.26
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (CID 118978952) is 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C5CCNCC5)cc4)n3)cc2C#N)C(F)(F)C1.

What is the InChIKey of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is WYPVUHJMFDLNSM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-18(38)37-13-10-25(28(29,30)16-37)39-24-7-4-21(14-22(24)15-31)26-33-17-34-27(36-26)35-23-5-2-19(3-6-23)20-8-11-32-12-9-20/h2-7,14,17,20,25,32H,8-13,16H2,1H3,(H,33,34,35,36)/t25-/m0/s1.

What are the key properties of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?

2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 533.58 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-(4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).