4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide

C25H22F6N4O — CID 123516137

About 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide

4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide (PubChem CID 123516137) has the molecular formula C25H22F6N4O and a molecular weight of 508.47 g/mol. Its IUPAC name is 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide
• PubChem CID: 123516137
• Molecular Formula: C25H22F6N4O
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide
• SMILES: CCc1cc(C(F)(C(F)(F)F)C(F)(F)CC)cc(C)c1NC(=O)c1ccc(C#N)c(-n2cccn2)c1
• InChI: InChI=1S/C25H22F6N4O/c1-4-16-12-19(24(28,25(29,30)31)23(26,27)5-2)11-15(3)21(16)34-22(36)17-7-8-18(14-32)20(13-17)35-10-6-9-33-35/h6-13H,4-5H2,1-3H3,(H,34,36)
• InChIKey: ZXRXJICQWHJZRC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide?

The IUPAC name of 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide (CID 123516137) is 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide.

What is the SMILES notation for 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide?

The canonical SMILES for 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)CC)cc(C)c1NC(=O)c1ccc(C#N)c(-n2cccn2)c1.

What is the InChIKey of 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide?

The InChIKey is ZXRXJICQWHJZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O/c1-4-16-12-19(24(28,25(29,30)31)23(26,27)5-2)11-15(3)21(16)34-22(36)17-7-8-18(14-32)20(13-17)35-10-6-9-33-35/h6-13H,4-5H2,1-3H3,(H,34,36).

What are the key properties of 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide?

4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide has a molecular weight of 508.47 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 123516137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).