1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H21F3N8O3 — CID 59763844

About 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 59763844) has the molecular formula C23H21F3N8O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 59763844
• Molecular Formula: C23H21F3N8O3
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: Cn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1
• InChI: InChI=1S/C23H21F3N8O3/c1-32-14-18(31-22(36)29-16-3-5-17(6-4-16)37-23(24,25)26)30-20(32)21(35)34-10-8-33(9-11-34)19-7-2-15(12-27)13-28-19/h2-7,13-14H,8-11H2,1H3,(H2,29,31,36)
• InChIKey: LKKUZLAEYQFTJS-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 59763844) is 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is Cn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1.

What is the InChIKey of 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is LKKUZLAEYQFTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O3/c1-32-14-18(31-22(36)29-16-3-5-17(6-4-16)37-23(24,25)26)30-20(32)21(35)34-10-8-33(9-11-34)19-7-2-15(12-27)13-28-19/h2-7,13-14H,8-11H2,1H3,(H2,29,31,36).

What are the key properties of 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 514.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 59763844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).