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

C30H32F3N5O3 — CID 1056585

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

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 1056585) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 1056585
• Molecular Formula: C30H32F3N5O3
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
• InChI: InChI=1S/C30H32F3N5O3/c1-19-11-12-24(20(2)14-19)38-26(16-25(36-38)29(3,4)5)35-27(39)18-37(17-23-10-7-13-41-23)28(40)34-22-9-6-8-21(15-22)30(31,32)33/h6-16H,17-18H2,1-5H3,(H,34,40)(H,35,39)
• InChIKey: FTCBYIODTGWVMY-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 1056585) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

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

The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1.

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

The InChIKey is FTCBYIODTGWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-19-11-12-24(20(2)14-19)38-26(16-25(36-38)29(3,4)5)35-27(39)18-37(17-23-10-7-13-41-23)28(40)34-22-9-6-8-21(15-22)30(31,32)33/h6-16H,17-18H2,1-5H3,(H,34,40)(H,35,39).

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

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 567.61 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 1056585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).