2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile

C17H16F4N4 — CID 100670320

About 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile

2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 100670320) has the molecular formula C17H16F4N4 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 100670320
• Molecular Formula: C17H16F4N4
• Molecular Weight: 352.34 g/mol
• Exact Mass: 352.13
• IUPAC Name: 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)cc1F
• InChI: InChI=1S/C17H16F4N4/c18-14-6-11(3-4-12(14)7-22)9-25-5-1-2-13(10-25)16-23-8-15(24-16)17(19,20)21/h3-4,6,8,13H,1-2,5,9-10H2,(H,23,24)/t13-/m0/s1
• InChIKey: TWSIGULIBTWMCW-ZDUSSCGKSA-N
• XLogP: 3.82
• TPSA: 55.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.34
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile (CID 100670320) is 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)cc1F.

What is the InChIKey of 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is TWSIGULIBTWMCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F4N4/c18-14-6-11(3-4-12(14)7-22)9-25-5-1-2-13(10-25)16-23-8-15(24-16)17(19,20)21/h3-4,6,8,13H,1-2,5,9-10H2,(H,23,24)/t13-/m0/s1.

What are the key properties of 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile?

2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 352.34 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 100670320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).