ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate

C21H29F3N4O4 — CID 46427267

IUPACethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C(C)C
InChIInChI=1S/C21H29F3N4O4/c1-4-32-20(31)26-18(14(2)3)19(30)28-11-9-27(10-12-28)13-17(29)25-16-8-6-5-7-15(16)21(22,23)24/h5-8,14,18H,4,9-13H2,1-3H3,(H,25,29)(H,26,31)
InChIKeyIMEDSPFFQKYCJS-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.56
Rot. Bonds7

About ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate

ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate (PubChem CID 46427267) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate
PubChem CID46427267
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Nameethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C(C)C
InChIInChI=1S/C21H29F3N4O4/c1-4-32-20(31)26-18(14(2)3)19(30)28-11-9-27(10-12-28)13-17(29)25-16-8-6-5-7-15(16)21(22,23)24/h5-8,14,18H,4,9-13H2,1-3H3,(H,25,29)(H,26,31)
InChIKeyIMEDSPFFQKYCJS-UHFFFAOYSA-N
XLogP2.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25495964
2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547533
ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46426648
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55364482
2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-N-propylacetamide
CID 30963694
4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 55457980
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
2-[4-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3692227
2-[[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9286389
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate (CID 46427267) is ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate is CCOC(=O)NC(C(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C(C)C.
What is the InChIKey of ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate?
The InChIKey is IMEDSPFFQKYCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O4/c1-4-32-20(31)26-18(14(2)3)19(30)28-11-9-27(10-12-28)13-17(29)25-16-8-6-5-7-15(16)21(22,23)24/h5-8,14,18H,4,9-13H2,1-3H3,(H,25,29)(H,26,31).
What are the key properties of ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate?
ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate has a molecular weight of 458.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 46427267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).