4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide

C32H36F3N9O3 — CID 135224253

About 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide

4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide (PubChem CID 135224253) has the molecular formula C32H36F3N9O3 and a molecular weight of 651.69 g/mol. Its IUPAC name is 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
• PubChem CID: 135224253
• Molecular Formula: C32H36F3N9O3
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.29
• IUPAC Name: 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
• SMILES: CC1=C(c2ccnn2-c2ccc(C#N)cc2)N(C(=O)NC2CCN(C(=O)NCCN(C)C)CC2)C(O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H36F3N9O3/c1-21-28(27-11-14-38-44(27)25-9-7-22(20-36)8-10-25)43(31(47)42(21)26-6-4-5-23(19-26)32(33,34)35)30(46)39-24-12-16-41(17-13-24)29(45)37-15-18-40(2)3/h4-11,14,19,24,31,47H,12-13,15-18H2,1-3H3,(H,37,45)(H,39,46)
• InChIKey: XAMTUZJWNOFJAB-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 133.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide (CID 135224253) is 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide is CC1=C(c2ccnn2-c2ccc(C#N)cc2)N(C(=O)NC2CCN(C(=O)NCCN(C)C)CC2)C(O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?

The InChIKey is XAMTUZJWNOFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O3/c1-21-28(27-11-14-38-44(27)25-9-7-22(20-36)8-10-25)43(31(47)42(21)26-6-4-5-23(19-26)32(33,34)35)30(46)39-24-12-16-41(17-13-24)29(45)37-15-18-40(2)3/h4-11,14,19,24,31,47H,12-13,15-18H2,1-3H3,(H,37,45)(H,39,46).

What are the key properties of 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?

4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide has a molecular weight of 651.69 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carbonyl]amino]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 135224253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).