3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide

C22H22F4N4O2 — CID 24890541

IUPAC3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCC(F)(F)F
InChIInChI=1S/C22H22F4N4O2/c1-30-19(7-9-28-30)18-14-17(29-21(31)15-3-2-4-16(23)13-15)5-6-20(18)32-12-11-27-10-8-22(24,25)26/h2-7,9,13-14,27H,8,10-12H2,1H3,(H,29,31)
InChIKeyZLIOIXMPPDRKLS-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.40
Rot. Bonds9

About 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide

3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide (PubChem CID 24890541) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide
PubChem CID24890541
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCC(F)(F)F
InChIInChI=1S/C22H22F4N4O2/c1-30-19(7-9-28-30)18-14-17(29-21(31)15-3-2-4-16(23)13-15)5-6-20(18)32-12-11-27-10-8-22(24,25)26/h2-7,9,13-14,27H,8,10-12H2,1H3,(H,29,31)
InChIKeyZLIOIXMPPDRKLS-UHFFFAOYSA-N
XLogP4.40
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide (CID 24890541) is 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCC(F)(F)F.
What is the InChIKey of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide?
The InChIKey is ZLIOIXMPPDRKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-30-19(7-9-28-30)18-14-17(29-21(31)15-3-2-4-16(23)13-15)5-6-20(18)32-12-11-27-10-8-22(24,25)26/h2-7,9,13-14,27H,8,10-12H2,1H3,(H,29,31).
What are the key properties of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide?
3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide has a molecular weight of 450.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(3,3,3-trifluoropropylamino)ethoxy]phenyl]benzamide is sourced from PubChem (CID 24890541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).