N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

C22H21F3N4O2S — CID 55757045

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C22H21F3N4O2S/c1-13-17(11-21(31)27-18-8-3-4-9-19(18)32-12-20(26)30)14(2)29(28-13)16-7-5-6-15(10-16)22(23,24)25/h3-10H,11-12H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyWJKRWSHTNJQUAO-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.27
Rot. Bonds7

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (PubChem CID 55757045) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
PubChem CID55757045
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C22H21F3N4O2S/c1-13-17(11-21(31)27-18-8-3-4-9-19(18)32-12-20(26)30)14(2)29(28-13)16-7-5-6-15(10-16)22(23,24)25/h3-10H,11-12H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyWJKRWSHTNJQUAO-UHFFFAOYSA-N
XLogP4.27
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (CID 55757045) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The InChIKey is WJKRWSHTNJQUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-13-17(11-21(31)27-18-8-3-4-9-19(18)32-12-20(26)30)14(2)29(28-13)16-7-5-6-15(10-16)22(23,24)25/h3-10H,11-12H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide has a molecular weight of 462.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 55757045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).