N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide

C21H23F3N2O4S — CID 1083939

IUPACN-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)c(OC)c1
InChIInChI=1S/C21H23F3N2O4S/c1-29-14-9-10-15(16(12-14)30-2)26(20(28)21(22,23)24)18(17-8-5-11-31-17)19(27)25-13-6-3-4-7-13/h5,8-13,18H,3-4,6-7H2,1-2H3,(H,25,27)/t18-/m0/s1
InChIKeyIPSDOIIMONVCIC-SFHVURJKSA-N
MW456.49 g/mol
LogP4.46
Rot. Bonds7

About N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide

N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide (PubChem CID 1083939) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide
PubChem CID1083939
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC NameN-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)c(OC)c1
InChIInChI=1S/C21H23F3N2O4S/c1-29-14-9-10-15(16(12-14)30-2)26(20(28)21(22,23)24)18(17-8-5-11-31-17)19(27)25-13-6-3-4-7-13/h5,8-13,18H,3-4,6-7H2,1-2H3,(H,25,27)/t18-/m0/s1
InChIKeyIPSDOIIMONVCIC-SFHVURJKSA-N
XLogP4.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-N-(2-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 1083920
4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(2,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173267
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 3216369
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1083904
N-[(1R)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 1083847
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-fluoro-4-methylphenyl)acetamide
CID 1083909
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-ethylphenyl)-2,2,2-trifluoroacetamide
CID 1458435
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 3215987
N-[2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-(2-methoxy-5-methylphenyl)acetamide
CID 3216420
N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 1083780
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 1083930

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide (CID 1083939) is N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide is COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)c(OC)c1.
What is the InChIKey of N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is IPSDOIIMONVCIC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-29-14-9-10-15(16(12-14)30-2)26(20(28)21(22,23)24)18(17-8-5-11-31-17)19(27)25-13-6-3-4-7-13/h5,8-13,18H,3-4,6-7H2,1-2H3,(H,25,27)/t18-/m0/s1.
What are the key properties of N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide?
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 456.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 1083939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).