1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile

C16H16F3N5O — CID 128996045

About 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile

1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile (PubChem CID 128996045) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile
• PubChem CID: 128996045
• Molecular Formula: C16H16F3N5O
• Molecular Weight: 351.33 g/mol
• Exact Mass: 351.13
• IUPAC Name: 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile
• SMILES: Cn1cc(C#N)cc1C(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
• InChI: InChI=1S/C16H16F3N5O/c1-23-8-10(6-20)5-12(23)15(25)24-4-2-3-11(9-24)14-21-7-13(22-14)16(17,18)19/h5,7-8,11H,2-4,9H2,1H3,(H,21,22)
• InChIKey: HQMPTWWXEAXEKP-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 77.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.33
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile?

The IUPAC name of 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile (CID 128996045) is 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile.

What is the SMILES notation for 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile?

The canonical SMILES for 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1.

What is the InChIKey of 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile?

The InChIKey is HQMPTWWXEAXEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-23-8-10(6-20)5-12(23)15(25)24-4-2-3-11(9-24)14-21-7-13(22-14)16(17,18)19/h5,7-8,11H,2-4,9H2,1H3,(H,21,22).

What are the key properties of 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile?

1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile has a molecular weight of 351.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 128996045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).