2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

C27H25FN8O3 — CID 118979293

About 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979293) has the molecular formula C27H25FN8O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979293
• Molecular Formula: C27H25FN8O3
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(-n5ccnc5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C27H25FN8O3/c1-17(37)26(38)35-10-8-24(22(28)14-35)39-23-7-2-18(12-19(23)13-29)25-31-15-32-27(34-25)33-20-3-5-21(6-4-20)36-11-9-30-16-36/h2-7,9,11-12,15-17,22,24,37H,8,10,14H2,1H3,(H,31,32,33,34)/t17?,22-,24+/m1/s1
• InChIKey: IXEXMSDQIVNECG-JULHGLQNSA-N
• XLogP: 3.04
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (CID 118979293) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is CC(O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(-n5ccnc5)cc4)n3)cc2C#N)[C@H](F)C1.

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

The InChIKey is IXEXMSDQIVNECG-JULHGLQNSA-N. The full InChI is InChI=1S/C27H25FN8O3/c1-17(37)26(38)35-10-8-24(22(28)14-35)39-23-7-2-18(12-19(23)13-29)25-31-15-32-27(34-25)33-20-3-5-21(6-4-20)36-11-9-30-16-36/h2-7,9,11-12,15-17,22,24,37H,8,10,14H2,1H3,(H,31,32,33,34)/t17?,22-,24+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 528.55 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).