5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide

C30H27F3N4O4 — CID 154055324

About 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide

5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide (PubChem CID 154055324) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
• PubChem CID: 154055324
• Molecular Formula: C30H27F3N4O4
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.20
• IUPAC Name: 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCCc3ccccc3)n2)c(O)c1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C30H27F3N4O4/c31-30(32,33)41-23-12-9-21(10-13-23)28(39)35-22-11-14-24(27(38)17-22)25-18-26(20-7-4-8-20)37(36-25)29(40)34-16-15-19-5-2-1-3-6-19/h1-3,5-6,9-14,17-18,20,38H,4,7-8,15-16H2,(H,34,40)(H,35,39)
• InChIKey: NBTYNDSEGPEHKG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide?

The IUPAC name of 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide (CID 154055324) is 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide is O=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCCc3ccccc3)n2)c(O)c1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide?

The InChIKey is NBTYNDSEGPEHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c31-30(32,33)41-23-12-9-21(10-13-23)28(39)35-22-11-14-24(27(38)17-22)25-18-26(20-7-4-8-20)37(36-25)29(40)34-16-15-19-5-2-1-3-6-19/h1-3,5-6,9-14,17-18,20,38H,4,7-8,15-16H2,(H,34,40)(H,35,39).

What are the key properties of 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide?

5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide has a molecular weight of 564.56 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 154055324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).