2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide

C26H19F3N4O — CID 56673859

IUPAC2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide
SMILESNC(=O)CNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-15-25(30)34)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14,31H,15H2,(H2,30,34)
InChIKeyURHSEAVACHQAAB-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.76
Rot. Bonds5

About 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide

2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide (PubChem CID 56673859) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide.

Molecular Properties

Compound Name2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide
PubChem CID56673859
Molecular FormulaC26H19F3N4O
Molecular Weight460.46 g/mol
Exact Mass460.15
IUPAC Name2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide
SMILESNC(=O)CNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-15-25(30)34)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14,31H,15H2,(H2,30,34)
InChIKeyURHSEAVACHQAAB-UHFFFAOYSA-N
XLogP5.76
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide?
The IUPAC name of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide (CID 56673859) is 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide.
What is the SMILES notation for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide?
The canonical SMILES for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide is NC(=O)CNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide?
The InChIKey is URHSEAVACHQAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-15-25(30)34)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14,31H,15H2,(H2,30,34).
What are the key properties of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide?
2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide has a molecular weight of 460.46 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide is sourced from PubChem (CID 56673859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).