N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide

C28H31Cl2F3N4O2 — CID 3979360

About N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide (PubChem CID 3979360) has the molecular formula C28H31Cl2F3N4O2 and a molecular weight of 583.48 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide
• PubChem CID: 3979360
• Molecular Formula: C28H31Cl2F3N4O2
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.18
• IUPAC Name: N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide
• SMILES: CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H31Cl2F3N4O2/c1-5-6-7-13-36(26(39)18-9-8-10-19(14-18)28(31,32)33)17-25(38)34-24-16-23(27(2,3)4)35-37(24)20-11-12-21(29)22(30)15-20/h8-12,14-16H,5-7,13,17H2,1-4H3,(H,34,38)
• InChIKey: RCPQCMFUUBEBHZ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide (CID 3979360) is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is RCPQCMFUUBEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F3N4O2/c1-5-6-7-13-36(26(39)18-9-8-10-19(14-18)28(31,32)33)17-25(38)34-24-16-23(27(2,3)4)35-37(24)20-11-12-21(29)22(30)15-20/h8-12,14-16H,5-7,13,17H2,1-4H3,(H,34,38).

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

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide has a molecular weight of 583.48 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3979360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).