2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide

C16H16F3IN4O2 — CID 167460052

IUPAC2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)C(C)(C)n1cc(I)cn1
InChIInChI=1S/C16H16F3IN4O2/c1-15(2,24-8-10(20)7-22-24)14(26)23-12-5-4-9(16(17,18)19)6-11(12)13(25)21-3/h4-8H,1-3H3,(H,21,25)(H,23,26)
InChIKeyWAHFQUCWUTZQNJ-UHFFFAOYSA-N
MW480.23 g/mol
LogP3.24
Rot. Bonds4

About 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide

2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 167460052) has the molecular formula C16H16F3IN4O2 and a molecular weight of 480.23 g/mol. Its IUPAC name is 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID167460052
Molecular FormulaC16H16F3IN4O2
Molecular Weight480.23 g/mol
Exact Mass480.03
IUPAC Name2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)C(C)(C)n1cc(I)cn1
InChIInChI=1S/C16H16F3IN4O2/c1-15(2,24-8-10(20)7-22-24)14(26)23-12-5-4-9(16(17,18)19)6-11(12)13(25)21-3/h4-8H,1-3H3,(H,21,25)(H,23,26)
InChIKeyWAHFQUCWUTZQNJ-UHFFFAOYSA-N
XLogP3.24
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.23
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide (CID 167460052) is 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide is CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)C(C)(C)n1cc(I)cn1.
What is the InChIKey of 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is WAHFQUCWUTZQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3IN4O2/c1-15(2,24-8-10(20)7-22-24)14(26)23-12-5-4-9(16(17,18)19)6-11(12)13(25)21-3/h4-8H,1-3H3,(H,21,25)(H,23,26).
What are the key properties of 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide?
2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 480.23 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-iodopyrazol-1-yl)-2-methylpropanoyl]amino]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167460052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).