N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide

C22H25F3N2O2S — CID 3216381

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide
SMILESCc1cc(C)cc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIInChI=1S/C22H25F3N2O2S/c1-14-11-15(2)13-17(12-14)27(21(29)22(23,24)25)19(18-9-6-10-30-18)20(28)26-16-7-4-3-5-8-16/h6,9-13,16,19H,3-5,7-8H2,1-2H3,(H,26,28)
InChIKeyMMDUUONLKIQLTC-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.45
Rot. Bonds5

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide (PubChem CID 3216381) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide
PubChem CID3216381
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide
SMILESCc1cc(C)cc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIInChI=1S/C22H25F3N2O2S/c1-14-11-15(2)13-17(12-14)27(21(29)22(23,24)25)19(18-9-6-10-30-18)20(28)26-16-7-4-3-5-8-16/h6,9-13,16,19H,3-5,7-8H2,1-2H3,(H,26,28)
InChIKeyMMDUUONLKIQLTC-UHFFFAOYSA-N
XLogP5.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.45
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]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide (CID 3216381) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide is Cc1cc(C)cc(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]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is MMDUUONLKIQLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c1-14-11-15(2)13-17(12-14)27(21(29)22(23,24)25)19(18-9-6-10-30-18)20(28)26-16-7-4-3-5-8-16/h6,9-13,16,19H,3-5,7-8H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 438.52 g/mol, XLogP of 5.45, 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]-N-(3,5-dimethylphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3216381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).