N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide

C21H16F3N3O3 — CID 24961962

IUPACN-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc2cc(CO)oc12
InChIInChI=1S/C21H16F3N3O3/c1-27-18(5-6-25-27)17-10-15(8-13-9-16(11-28)30-19(13)17)26-20(29)12-3-2-4-14(7-12)21(22,23)24/h2-10,28H,11H2,1H3,(H,26,29)
InChIKeyPVARCCDCUVSQQU-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.60
Rot. Bonds4

About N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide

N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 24961962) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID24961962
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC NameN-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc2cc(CO)oc12
InChIInChI=1S/C21H16F3N3O3/c1-27-18(5-6-25-27)17-10-15(8-13-9-16(11-28)30-19(13)17)26-20(29)12-3-2-4-14(7-12)21(22,23)24/h2-10,28H,11H2,1H3,(H,26,29)
InChIKeyPVARCCDCUVSQQU-UHFFFAOYSA-N
XLogP4.60
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
N-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928410
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 46833683
N-[3-(2-methylpyrazol-3-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 91385964
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 11670336
N-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928204
N-[3-(2-methylpyrazol-3-yl)-4-[[(3R)-morpholin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66928046
N-pyrazolo[1,5-a]pyridin-5-yl-3-(trifluoromethyl)benzamide
CID 86266831
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(trifluoromethyl)benzamide
CID 34303593
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664
N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 66927982

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide (CID 24961962) is N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc2cc(CO)oc12.
What is the InChIKey of N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is PVARCCDCUVSQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-27-18(5-6-25-27)17-10-15(8-13-9-16(11-28)30-19(13)17)26-20(29)12-3-2-4-14(7-12)21(22,23)24/h2-10,28H,11H2,1H3,(H,26,29).
What are the key properties of N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide?
N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 415.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-7-(2-methylpyrazol-3-yl)-1-benzofuran-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24961962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).