4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile

C30H28F3N5O3 — CID 162575876

About 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile

4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile (PubChem CID 162575876) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
• PubChem CID: 162575876
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)CC[C@@H](C)C2CCOC2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H28F3N5O3/c1-19(22-13-15-41-18-22)6-11-27(39)37-28(26-12-14-35-38(26)24-9-7-21(17-34)8-10-24)20(2)36(29(37)40)25-5-3-4-23(16-25)30(31,32)33/h3-5,7-10,12,14,16,19,22H,6,11,13,15,18H2,1-2H3/t19-,22?/m1/s1
• InChIKey: PQDYLKBIGYYCOG-LCQOSCCDSA-N
• XLogP: 5.78
• TPSA: 94.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile?

The IUPAC name of 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile (CID 162575876) is 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile.

What is the SMILES notation for 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile?

The canonical SMILES for 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)CC[C@@H](C)C2CCOC2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile?

The InChIKey is PQDYLKBIGYYCOG-LCQOSCCDSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-19(22-13-15-41-18-22)6-11-27(39)37-28(26-12-14-35-38(26)24-9-7-21(17-34)8-10-24)20(2)36(29(37)40)25-5-3-4-23(16-25)30(31,32)33/h3-5,7-10,12,14,16,19,22H,6,11,13,15,18H2,1-2H3/t19-,22?/m1/s1.

What are the key properties of 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile?

4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 563.58 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 162575876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).