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

C21H20F3N3O2 — CID 58806583

IUPACN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNC(C)=O)cc2)cc1
InChIInChI=1S/C21H20F3N3O2/c1-14(28)25-12-11-15-3-5-16(6-4-15)19-13-20(21(22,23)24)26-27(19)17-7-9-18(29-2)10-8-17/h3-10,13H,11-12H2,1-2H3,(H,25,28)
InChIKeyXIMWIROLLOGFMS-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.25
Rot. Bonds6

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

N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide (PubChem CID 58806583) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
PubChem CID58806583
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNC(C)=O)cc2)cc1
InChIInChI=1S/C21H20F3N3O2/c1-14(28)25-12-11-15-3-5-16(6-4-15)19-13-20(21(22,23)24)26-27(19)17-7-9-18(29-2)10-8-17/h3-10,13H,11-12H2,1-2H3,(H,25,28)
InChIKeyXIMWIROLLOGFMS-UHFFFAOYSA-N
XLogP4.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574
methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]sulfonylethanol
CID 54319002
2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol
CID 58806663
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
CID 158524383
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
CID 58806632
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 58806843
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532
5-(4-methoxyphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 57334325

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide (CID 58806583) is N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNC(C)=O)cc2)cc1.
What is the InChIKey of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide?
The InChIKey is XIMWIROLLOGFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-14(28)25-12-11-15-3-5-16(6-4-15)19-13-20(21(22,23)24)26-27(19)17-7-9-18(29-2)10-8-17/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]phenyl]ethyl]acetamide?
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide has a molecular weight of 403.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 58806583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).