N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide

C21H23F3N2O2S — CID 3216370

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIInChI=1S/C21H23F3N2O2S/c1-14-7-5-10-16(13-14)26(20(28)21(22,23)24)18(17-11-6-12-29-17)19(27)25-15-8-3-2-4-9-15/h5-7,10-13,15,18H,2-4,8-9H2,1H3,(H,25,27)
InChIKeySOZGPDRWBRELHC-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.14
Rot. Bonds5

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide (PubChem CID 3216370) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide
PubChem CID3216370
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIInChI=1S/C21H23F3N2O2S/c1-14-7-5-10-16(13-14)26(20(28)21(22,23)24)18(17-11-6-12-29-17)19(27)25-15-8-3-2-4-9-15/h5-7,10-13,15,18H,2-4,8-9H2,1H3,(H,25,27)
InChIKeySOZGPDRWBRELHC-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide (CID 3216370) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide is Cc1cccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide?
The InChIKey is SOZGPDRWBRELHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-14-7-5-10-16(13-14)26(20(28)21(22,23)24)18(17-11-6-12-29-17)19(27)25-15-8-3-2-4-9-15/h5-7,10-13,15,18H,2-4,8-9H2,1H3,(H,25,27).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide has a molecular weight of 424.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3216370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).