N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide

C27H31F3N4O2 — CID 3561418

About N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 3561418) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 3561418
• Molecular Formula: C27H31F3N4O2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H31F3N4O2/c1-5-6-16-33(25(36)19-12-14-20(15-13-19)27(28,29)30)18-24(35)31-23-17-22(26(2,3)4)32-34(23)21-10-8-7-9-11-21/h7-15,17H,5-6,16,18H2,1-4H3,(H,31,35)
• InChIKey: JPZICDKDGGVZTJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 3561418) is N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?

The InChIKey is JPZICDKDGGVZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-5-6-16-33(25(36)19-12-14-20(15-13-19)27(28,29)30)18-24(35)31-23-17-22(26(2,3)4)32-34(23)21-10-8-7-9-11-21/h7-15,17H,5-6,16,18H2,1-4H3,(H,31,35).

What are the key properties of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?

N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 500.57 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3561418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).