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

C27H27F2N7O4 — CID 145052617

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

2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 145052617) has the molecular formula C27H27F2N7O4 and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 145052617
• Molecular Formula: C27H27F2N7O4
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
• InChI: InChI=1S/C27H27F2N7O4/c28-27(29)16-36(24(38)15-37)8-7-23(27)40-22-6-1-18(13-19(22)14-30)25-31-17-32-26(34-25)33-20-2-4-21(5-3-20)35-9-11-39-12-10-35/h1-6,13,17,23,37H,7-12,15-16H2,(H,31,32,33,34)/t23-/m0/s1
• InChIKey: IQDOGMQPRCSCED-QHCPKHFHSA-N
• XLogP: 2.60
• TPSA: 136.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (CID 145052617) is 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.

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

The InChIKey is IQDOGMQPRCSCED-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27F2N7O4/c28-27(29)16-36(24(38)15-37)8-7-23(27)40-22-6-1-18(13-19(22)14-30)25-31-17-32-26(34-25)33-20-2-4-21(5-3-20)35-9-11-39-12-10-35/h1-6,13,17,23,37H,7-12,15-16H2,(H,31,32,33,34)/t23-/m0/s1.

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

2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 551.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 145052617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).