N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide

C21H20F3N3O3 — CID 11742818

IUPACN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNC(C)=O)cc2)cc1
InChIInChI=1S/C21H20F3N3O3/c1-14(28)25-11-12-30-18-7-3-15(4-8-18)19-13-20(21(22,23)24)26-27(19)16-5-9-17(29-2)10-6-16/h3-10,13H,11-12H2,1-2H3,(H,25,28)
InChIKeyZKXOUIFLUUCMSW-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.08
Rot. Bonds7

About N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide

N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide (PubChem CID 11742818) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide
PubChem CID11742818
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNC(C)=O)cc2)cc1
InChIInChI=1S/C21H20F3N3O3/c1-14(28)25-11-12-30-18-7-3-15(4-8-18)19-13-20(21(22,23)24)26-27(19)16-5-9-17(29-2)10-6-16/h3-10,13H,11-12H2,1-2H3,(H,25,28)
InChIKeyZKXOUIFLUUCMSW-UHFFFAOYSA-N
XLogP4.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
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 N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide?
The IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide (CID 11742818) is N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNC(C)=O)cc2)cc1.
What is the InChIKey of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide?
The InChIKey is ZKXOUIFLUUCMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-14(28)25-11-12-30-18-7-3-15(4-8-18)19-13-20(21(22,23)24)26-27(19)16-5-9-17(29-2)10-6-16/h3-10,13H,11-12H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide?
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide has a molecular weight of 419.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]acetamide is sourced from PubChem (CID 11742818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).