N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide

C22H23F3N4O3 — CID 24890027

IUPACN-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCNCCO
InChIInChI=1S/C22H23F3N4O3/c1-29-19(8-9-27-29)18-14-17(6-7-20(18)32-13-11-26-10-12-30)28-21(31)15-2-4-16(5-3-15)22(23,24)25/h2-9,14,26,30H,10-13H2,1H3,(H,28,31)
InChIKeyUKLVHDLWISVEIO-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.32
Rot. Bonds9

About N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide

N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 24890027) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID24890027
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC NameN-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCNCCO
InChIInChI=1S/C22H23F3N4O3/c1-29-19(8-9-27-29)18-14-17(6-7-20(18)32-13-11-26-10-12-30)28-21(31)15-2-4-16(5-3-15)22(23,24)25/h2-9,14,26,30H,10-13H2,1H3,(H,28,31)
InChIKeyUKLVHDLWISVEIO-UHFFFAOYSA-N
XLogP3.32
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
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-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide (CID 24890027) is N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCNCCO.
What is the InChIKey of N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is UKLVHDLWISVEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-29-19(8-9-27-29)18-14-17(6-7-20(18)32-13-11-26-10-12-30)28-21(31)15-2-4-16(5-3-15)22(23,24)25/h2-9,14,26,30H,10-13H2,1H3,(H,28,31).
What are the key properties of N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 448.45 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 24890027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).