methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate

C22H28F3N3O4 — CID 22075257

IUPACmethyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate
SMILESCOC(=O)CCCCC1CNC(=O)N1c1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H28F3N3O4/c1-32-19(29)5-3-2-4-18-14-26-21(31)28(18)17-8-6-15(7-9-17)16-10-12-27(13-11-16)20(30)22(23,24)25/h6-9,16,18H,2-5,10-14H2,1H3,(H,26,31)
InChIKeyGZBBZEXNIVOTKK-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.59
Rot. Bonds7

About methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate

methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate (PubChem CID 22075257) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate
PubChem CID22075257
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Namemethyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate
SMILESCOC(=O)CCCCC1CNC(=O)N1c1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H28F3N3O4/c1-32-19(29)5-3-2-4-18-14-26-21(31)28(18)17-8-6-15(7-9-17)16-10-12-27(13-11-16)20(30)22(23,24)25/h6-9,16,18H,2-5,10-14H2,1H3,(H,26,31)
InChIKeyGZBBZEXNIVOTKK-UHFFFAOYSA-N
XLogP3.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
1-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
CID 118712047
1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583086
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(piperidin-1-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895810
(S)-4-Methyl-2-{[4-(3-trifluoromethyl-phenyl)-piperazine-1-carbonyl]-amino}-pentanoic acid methyl ester
CID 7584220
24-Methyl-10-oxa-18,24-diazatetracyclo[17.2.2.14,7.02,8]tetracosa-1(21),19,22-triene-11,17-dione
CID 16007138
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 49797350
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 49797352
US11124494, Example 51
CID 148306169
Ethyl 2-(4-{[(1-acetylpiperidin-4-YL)(propan-2-YL)carbamoyl]amino}phenyl)acetate
CID 16016747
(S)-2-{[4-(4-Fluoro-phenyl)-piperazine-1-carbonyl]-amino}-3-phenyl-propionic acid methyl ester
CID 2012604
(S)-3-Methyl-2-{[4-(3-trifluoromethyl-phenyl)-piperazine-1-carbonyl]-amino}-pentanoic acid methyl ester
CID 9551702

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate?
The IUPAC name of methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate (CID 22075257) is methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate?
The canonical SMILES for methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate is COC(=O)CCCCC1CNC(=O)N1c1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate?
The InChIKey is GZBBZEXNIVOTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O4/c1-32-19(29)5-3-2-4-18-14-26-21(31)28(18)17-8-6-15(7-9-17)16-10-12-27(13-11-16)20(30)22(23,24)25/h6-9,16,18H,2-5,10-14H2,1H3,(H,26,31).
What are the key properties of methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate?
methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate has a molecular weight of 455.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate is sourced from PubChem (CID 22075257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).