N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide

C21H20F3N3O4 — CID 24889528

IUPACN-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide
SMILESCOCCOc1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1-c1ccnn1C
InChIInChI=1S/C21H20F3N3O4/c1-27-18(9-10-25-27)17-13-15(5-8-19(17)30-12-11-29-2)26-20(28)14-3-6-16(7-4-14)31-21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,26,28)
InChIKeyHDHIHWJURFFTGJ-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.26
Rot. Bonds8

About N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide

N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide (PubChem CID 24889528) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide
PubChem CID24889528
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC NameN-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide
SMILESCOCCOc1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1-c1ccnn1C
InChIInChI=1S/C21H20F3N3O4/c1-27-18(9-10-25-27)17-13-15(5-8-19(17)30-12-11-29-2)26-20(28)14-3-6-16(7-4-14)31-21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,26,28)
InChIKeyHDHIHWJURFFTGJ-UHFFFAOYSA-N
XLogP4.26
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide (CID 24889528) is N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide is COCCOc1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1-c1ccnn1C.
What is the InChIKey of N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is HDHIHWJURFFTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-27-18(9-10-25-27)17-13-15(5-8-19(17)30-12-11-29-2)26-20(28)14-3-6-16(7-4-14)31-21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,26,28).
What are the key properties of N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide?
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 435.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 24889528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).