2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C28H29FN6O4 — CID 145052822

About 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 145052822) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 145052822
• Molecular Formula: C28H29FN6O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(C4CCOCC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C28H29FN6O4/c29-23-15-35(26(37)16-36)10-7-25(23)39-24-6-3-20(13-21(24)14-30)27-31-17-32-28(34-27)33-22-4-1-18(2-5-22)19-8-11-38-12-9-19/h1-6,13,17,19,23,25,36H,7-12,15-16H2,(H,31,32,33,34)/t23-,25+/m1/s1
• InChIKey: WGQMCWOACYNFGM-NOZRDPDXSA-N
• XLogP: 3.36
• TPSA: 133.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 145052822) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(C4CCOCC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is WGQMCWOACYNFGM-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H29FN6O4/c29-23-15-35(26(37)16-36)10-7-25(23)39-24-6-3-20(13-21(24)14-30)27-31-17-32-28(34-27)33-22-4-1-18(2-5-22)19-8-11-38-12-9-19/h1-6,13,17,19,23,25,36H,7-12,15-16H2,(H,31,32,33,34)/t23-,25+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 532.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(oxan-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 145052822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).