ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate

C21H27F3N2O4 — CID 3551847

IUPACethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC(NC(=O)C(F)(F)F)c2ccc(CC)cc2)CC1
InChIInChI=1S/C21H27F3N2O4/c1-3-14-5-7-15(8-6-14)17(25-20(29)21(22,23)24)13-18(27)26-11-9-16(10-12-26)19(28)30-4-2/h5-8,16-17H,3-4,9-13H2,1-2H3,(H,25,29)
InChIKeyKHWMWPPNYQKAGU-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.16
Rot. Bonds7

About ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate (PubChem CID 3551847) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate
PubChem CID3551847
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Nameethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC(NC(=O)C(F)(F)F)c2ccc(CC)cc2)CC1
InChIInChI=1S/C21H27F3N2O4/c1-3-14-5-7-15(8-6-14)17(25-20(29)21(22,23)24)13-18(27)26-11-9-16(10-12-26)19(28)30-4-2/h5-8,16-17H,3-4,9-13H2,1-2H3,(H,25,29)
InChIKeyKHWMWPPNYQKAGU-UHFFFAOYSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
N-((1S)-3-(4-(N-ethyl-2-(4-(trifluoromethyl)phenyl)acetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590634
Ethyl 2-{3-oxo-1-[3-(trifluoromethyl)benzoyl]-2-piperazinyl}acetate
CID 3767276
Ethyl 1-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]piperidine-4-carboxylate
CID 9550695
ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate
CID 16759614
methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759644
methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759672
Methyl 4-(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate
CID 23723487
Ethyl [1-({[1-(2-fluorobenzyl)-6-oxo-3-piperidinyl]carbonyl}amino)cyclohexyl]acetate
CID 24790466
Ethyl 1-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-4-piperidinecarboxylate
CID 24817098
N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15983570
Methyl 1-[2-(3-acetamido-3-phenylpropanoyl)oxyacetyl]piperidine-4-carboxylate
CID 3626884

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate (CID 3551847) is ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CC(NC(=O)C(F)(F)F)c2ccc(CC)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is KHWMWPPNYQKAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-3-14-5-7-15(8-6-14)17(25-20(29)21(22,23)24)13-18(27)26-11-9-16(10-12-26)19(28)30-4-2/h5-8,16-17H,3-4,9-13H2,1-2H3,(H,25,29).
What are the key properties of ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3551847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).