3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

C20H21FN4O2 — CID 118795924

IUPAC3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(C)n1cnnc1CCNC(=O)c1cccc(-c2cc(F)ccc2O)c1
InChIInChI=1S/C20H21FN4O2/c1-13(2)25-12-23-24-19(25)8-9-22-20(27)15-5-3-4-14(10-15)17-11-16(21)6-7-18(17)26/h3-7,10-13,26H,8-9H2,1-2H3,(H,22,27)
InChIKeyWVQLPITUQMBIIV-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.34
Rot. Bonds6

About 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 118795924) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID118795924
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(C)n1cnnc1CCNC(=O)c1cccc(-c2cc(F)ccc2O)c1
InChIInChI=1S/C20H21FN4O2/c1-13(2)25-12-23-24-19(25)8-9-22-20(27)15-5-3-4-14(10-15)17-11-16(21)6-7-18(17)26/h3-7,10-13,26H,8-9H2,1-2H3,(H,22,27)
InChIKeyWVQLPITUQMBIIV-UHFFFAOYSA-N
XLogP3.34
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 118795924) is 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is CC(C)n1cnnc1CCNC(=O)c1cccc(-c2cc(F)ccc2O)c1.
What is the InChIKey of 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is WVQLPITUQMBIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-13(2)25-12-23-24-19(25)8-9-22-20(27)15-5-3-4-14(10-15)17-11-16(21)6-7-18(17)26/h3-7,10-13,26H,8-9H2,1-2H3,(H,22,27).
What are the key properties of 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 368.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-hydroxyphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 118795924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).