N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide

C23H27F3N2O3S — CID 3216390

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C23H27F3N2O3S/c1-31-18-11-9-16(10-12-18)13-14-28(22(30)23(24,25)26)20(19-8-5-15-32-19)21(29)27-17-6-3-2-4-7-17/h5,8-12,15,17,20H,2-4,6-7,13-14H2,1H3,(H,27,29)
InChIKeyHWRKTAIPGOYFEK-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.88
Rot. Bonds8

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 3216390) has the molecular formula C23H27F3N2O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID3216390
Molecular FormulaC23H27F3N2O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C23H27F3N2O3S/c1-31-18-11-9-16(10-12-18)13-14-28(22(30)23(24,25)26)20(19-8-5-15-32-19)21(29)27-17-6-3-2-4-7-17/h5,8-12,15,17,20H,2-4,6-7,13-14H2,1H3,(H,27,29)
InChIKeyHWRKTAIPGOYFEK-UHFFFAOYSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 3216390) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is HWRKTAIPGOYFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S/c1-31-18-11-9-16(10-12-18)13-14-28(22(30)23(24,25)26)20(19-8-5-15-32-19)21(29)27-17-6-3-2-4-7-17/h5,8-12,15,17,20H,2-4,6-7,13-14H2,1H3,(H,27,29).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 468.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 3216390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).