N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C27H30Cl2F3N5O2 — CID 3413472

About N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 3413472) has the molecular formula C27H30Cl2F3N5O2 and a molecular weight of 584.47 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 3413472
• Molecular Formula: C27H30Cl2F3N5O2
• Molecular Weight: 584.47 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H30Cl2F3N5O2/c1-16(2)14-36(25(39)33-18-8-6-17(7-9-18)27(30,31)32)15-24(38)34-23-13-22(26(3,4)5)35-37(23)19-10-11-20(28)21(29)12-19/h6-13,16H,14-15H2,1-5H3,(H,33,39)(H,34,38)
• InChIKey: HBMPUHLUAGJDTL-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 3413472) is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The InChIKey is HBMPUHLUAGJDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F3N5O2/c1-16(2)14-36(25(39)33-18-8-6-17(7-9-18)27(30,31)32)15-24(38)34-23-13-22(26(3,4)5)35-37(23)19-10-11-20(28)21(29)12-19/h6-13,16H,14-15H2,1-5H3,(H,33,39)(H,34,38).

What are the key properties of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 584.47 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 3413472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).