N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide

C22H21F3N2O2S — CID 3216707

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1cccs1
InChIInChI=1S/C22H21F3N2O2S/c1-2-19(28)27(17-11-6-8-15(14-17)22(23,24)25)20(18-12-7-13-30-18)21(29)26-16-9-4-3-5-10-16/h1,6-8,11-14,16,20H,3-5,9-10H2,(H,26,29)
InChIKeyMUZPYLFWCDLDRS-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.92
Rot. Bonds5

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 3216707) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID3216707
Molecular FormulaC22H21F3N2O2S
Molecular Weight434.48 g/mol
Exact Mass434.13
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1cccs1
InChIInChI=1S/C22H21F3N2O2S/c1-2-19(28)27(17-11-6-8-15(14-17)22(23,24)25)20(18-12-7-13-30-18)21(29)26-16-9-4-3-5-10-16/h1,6-8,11-14,16,20H,3-5,9-10H2,(H,26,29)
InChIKeyMUZPYLFWCDLDRS-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 3216707) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is C#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1cccs1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is MUZPYLFWCDLDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-2-19(28)27(17-11-6-8-15(14-17)22(23,24)25)20(18-12-7-13-30-18)21(29)26-16-9-4-3-5-10-16/h1,6-8,11-14,16,20H,3-5,9-10H2,(H,26,29).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 434.48 g/mol, XLogP of 4.92, 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-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 3216707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).