4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C19H25F3N3O4- — CID 154023539

IUPAC4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)[O-])CC1
InChIInChI=1S/C19H26F3N3O4/c1-2-29-17(26)4-3-7-23-16-12-15(19(20,21)22)6-5-14(16)13-24-8-10-25(11-9-24)18(27)28/h5-6,12,23H,2-4,7-11,13H2,1H3,(H,27,28)/p-1
InChIKeyWTKGYLAMHVJHLL-UHFFFAOYSA-M
MW416.42 g/mol
LogP1.92
Rot. Bonds8

About 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 154023539) has the molecular formula C19H25F3N3O4- and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID154023539
Molecular FormulaC19H25F3N3O4-
Molecular Weight416.42 g/mol
Exact Mass416.18
IUPAC Name4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)[O-])CC1
InChIInChI=1S/C19H26F3N3O4/c1-2-29-17(26)4-3-7-23-16-12-15(19(20,21)22)6-5-14(16)13-24-8-10-25(11-9-24)18(27)28/h5-6,12,23H,2-4,7-11,13H2,1H3,(H,27,28)/p-1
InChIKeyWTKGYLAMHVJHLL-UHFFFAOYSA-M
XLogP1.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134496469
4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 154023548
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 151671386
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 167004507
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134507804
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)anilino]propanoic acid
CID 134532368
ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
CID 134008850
1-[4-[[2-(diethylamino)-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;ethane
CID 145187473

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 154023539) is 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)[O-])CC1.
What is the InChIKey of 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is WTKGYLAMHVJHLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26F3N3O4/c1-2-29-17(26)4-3-7-23-16-12-15(19(20,21)22)6-5-14(16)13-24-8-10-25(11-9-24)18(27)28/h5-6,12,23H,2-4,7-11,13H2,1H3,(H,27,28)/p-1.
What are the key properties of 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 154023539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).