N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide

C21H22F4N2O2S — CID 3216424

IUPACN-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(F)c2)s1
InChIInChI=1S/C21H22F4N2O2S/c1-13-10-11-17(30-13)18(19(28)26-15-7-3-2-4-8-15)27(20(29)21(23,24)25)16-9-5-6-14(22)12-16/h5-6,9-12,15,18H,2-4,7-8H2,1H3,(H,26,28)
InChIKeyFSJQZQXVCKVOCW-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.28
Rot. Bonds5

About N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide

N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide (PubChem CID 3216424) has the molecular formula C21H22F4N2O2S and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide
PubChem CID3216424
Molecular FormulaC21H22F4N2O2S
Molecular Weight442.48 g/mol
Exact Mass442.13
IUPAC NameN-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(F)c2)s1
InChIInChI=1S/C21H22F4N2O2S/c1-13-10-11-17(30-13)18(19(28)26-15-7-3-2-4-8-15)27(20(29)21(23,24)25)16-9-5-6-14(22)12-16/h5-6,9-12,15,18H,2-4,7-8H2,1H3,(H,26,28)
InChIKeyFSJQZQXVCKVOCW-UHFFFAOYSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-N-cyclopropyl-2,2,2-trifluoroacetamide
CID 1458499
N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(2-methoxy-5-methylphenyl)acetamide
CID 3216420
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-fluoro-4-methylphenyl)acetamide
CID 1083909
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25318490
N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 3369379
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 3216369
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 3215987
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-ethylphenyl)-2,2,2-trifluoroacetamide
CID 1458435
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 3216374
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1083904
5-(N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-5-oxopentanoic acid
CID 21156879
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(3-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 1458374

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide (CID 3216424) is N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(F)(F)F)c2cccc(F)c2)s1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide?
The InChIKey is FSJQZQXVCKVOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2S/c1-13-10-11-17(30-13)18(19(28)26-15-7-3-2-4-8-15)27(20(29)21(23,24)25)16-9-5-6-14(22)12-16/h5-6,9-12,15,18H,2-4,7-8H2,1H3,(H,26,28).
What are the key properties of N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide?
N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide has a molecular weight of 442.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 3216424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).