[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate

C16H19ClF3NO3S — CID 75404978

IUPAC[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate
SMILESO=C(COC(=O)CCc1ccc(Cl)s1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H19ClF3NO3S/c17-13-6-4-12(25-13)5-7-15(23)24-9-14(22)21-11-3-1-2-10(8-11)16(18,19)20/h4,6,10-11H,1-3,5,7-9H2,(H,21,22)
InChIKeyMKAJFTSWXKDVOO-UHFFFAOYSA-N
MW397.85 g/mol
LogP4.11
Rot. Bonds6

About [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate

[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate (PubChem CID 75404978) has the molecular formula C16H19ClF3NO3S and a molecular weight of 397.85 g/mol. Its IUPAC name is [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate
PubChem CID75404978
Molecular FormulaC16H19ClF3NO3S
Molecular Weight397.85 g/mol
Exact Mass397.07
IUPAC Name[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate
SMILESO=C(COC(=O)CCc1ccc(Cl)s1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H19ClF3NO3S/c17-13-6-4-12(25-13)5-7-15(23)24-9-14(22)21-11-3-1-2-10(8-11)16(18,19)20/h4,6,10-11H,1-3,5,7-9H2,(H,21,22)
InChIKeyMKAJFTSWXKDVOO-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 30897828
N-(4-aminocyclohexyl)-3-(5-chlorothiophen-2-yl)propanamide
CID 119475922
3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 51930213
3-(2-hydroxyphenyl)-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 31061764
2-naphthalen-2-yloxy-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 42883922
2-(3-bromophenoxy)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 86918559
2-(5-chloroquinolin-8-yl)oxy-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 55525311
2-(2-benzylphenoxy)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 18147791
3-[4-(difluoromethoxy)phenyl]-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 78848521
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]acetamide
CID 31061860
3-(5-chlorothiophen-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 94824818
2-amino-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl]acetamide
CID 60849623

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate (CID 75404978) is [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate is O=C(COC(=O)CCc1ccc(Cl)s1)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate?
The InChIKey is MKAJFTSWXKDVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3NO3S/c17-13-6-4-12(25-13)5-7-15(23)24-9-14(22)21-11-3-1-2-10(8-11)16(18,19)20/h4,6,10-11H,1-3,5,7-9H2,(H,21,22).
What are the key properties of [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate?
[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate has a molecular weight of 397.85 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl] 3-(5-chlorothiophen-2-yl)propanoate is sourced from PubChem (CID 75404978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).