2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

C28H29F2N7O2 — CID 118979313

About 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979313) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979313
• Molecular Formula: C28H29F2N7O2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCNCC1
• InChI: InChI=1S/C28H29F2N7O2/c1-18-12-22(3-4-23(18)19-6-9-32-10-7-19)35-27-34-16-33-26(36-27)20-2-5-24(21(13-20)14-31)39-25-8-11-37(17-38)15-28(25,29)30/h2-5,12-13,16-17,19,25,32H,6-11,15H2,1H3,(H,33,34,35,36)/t25-/m0/s1
• InChIKey: NHJSUXXVSUKAMS-VWLOTQADSA-N
• XLogP: 4.17
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (CID 118979313) is 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCNCC1.

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

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

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

2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 533.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).