N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

C22H23F3N4O2S — CID 46592151

IUPACN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCC(c1ccsc1)N(C)C
InChIInChI=1S/C22H23F3N4O2S/c1-13-19(14(2)29(27-13)17-7-5-6-16(10-17)22(23,24)25)20(30)21(31)26-11-18(28(3)4)15-8-9-32-12-15/h5-10,12,18H,11H2,1-4H3,(H,26,31)
InChIKeyQVCAJYHLNAIKHD-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.17
Rot. Bonds7

About N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (PubChem CID 46592151) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
PubChem CID46592151
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCC(c1ccsc1)N(C)C
InChIInChI=1S/C22H23F3N4O2S/c1-13-19(14(2)29(27-13)17-7-5-6-16(10-17)22(23,24)25)20(30)21(31)26-11-18(28(3)4)15-8-9-32-12-15/h5-10,12,18H,11H2,1-4H3,(H,26,31)
InChIKeyQVCAJYHLNAIKHD-UHFFFAOYSA-N
XLogP4.17
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (CID 46592151) is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCC(c1ccsc1)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The InChIKey is QVCAJYHLNAIKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-13-19(14(2)29(27-13)17-7-5-6-16(10-17)22(23,24)25)20(30)21(31)26-11-18(28(3)4)15-8-9-32-12-15/h5-10,12,18H,11H2,1-4H3,(H,26,31).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide has a molecular weight of 464.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is sourced from PubChem (CID 46592151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).