3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide

C21H17F3N2O2S — CID 24600385

IUPAC3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCc1ccc(-c2ccsc2C(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-13-5-7-14(8-6-13)17-9-10-29-18(17)20(28)26-16-4-2-3-15(11-16)19(27)25-12-21(22,23)24/h2-11H,12H2,1H3,(H,25,27)(H,26,28)
InChIKeyQUMLWZGEJSDZQP-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.27
Rot. Bonds5

About 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide

3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 24600385) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID24600385
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCc1ccc(-c2ccsc2C(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-13-5-7-14(8-6-13)17-9-10-29-18(17)20(28)26-16-4-2-3-15(11-16)19(27)25-12-21(22,23)24/h2-11H,12H2,1H3,(H,25,27)(H,26,28)
InChIKeyQUMLWZGEJSDZQP-UHFFFAOYSA-N
XLogP5.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanophenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9192526
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 17444241
3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 38024268
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
N-(3-bromophenyl)-3-phenylthiophene-2-carboxamide
CID 26719142
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 30348708
3-[[4-(methylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 18271385
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 162568619
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 18276754
3-[(2-methylcyclopropanecarbonyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 51318010
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
N-[3-(methoxymethyl)phenyl]-3-phenylthiophene-2-carboxamide
CID 32637907

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 24600385) is 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide is Cc1ccc(-c2ccsc2C(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is QUMLWZGEJSDZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-13-5-7-14(8-6-13)17-9-10-29-18(17)20(28)26-16-4-2-3-15(11-16)19(27)25-12-21(22,23)24/h2-11H,12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide?
3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 24600385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).