3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide

C21H27F4N3O — CID 162564557

IUPAC3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide
SMILESO=C(CC(F)(F)F)N=C1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIInChI=1S/C21H27F4N3O/c22-17-2-1-3-19(14-17)28-12-10-27(11-13-28)9-8-16-4-6-18(7-5-16)26-20(29)15-21(23,24)25/h1-3,14,16H,4-13,15H2/b26-18-
InChIKeyUCDOYDKXRNWEDD-ITYLOYPMSA-N
MW413.46 g/mol
LogP4.45
Rot. Bonds5

About 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide

3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide (PubChem CID 162564557) has the molecular formula C21H27F4N3O and a molecular weight of 413.46 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide
PubChem CID162564557
Molecular FormulaC21H27F4N3O
Molecular Weight413.46 g/mol
Exact Mass413.21
IUPAC Name3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide
SMILESO=C(CC(F)(F)F)N=C1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIInChI=1S/C21H27F4N3O/c22-17-2-1-3-19(14-17)28-12-10-27(11-13-28)9-8-16-4-6-18(7-5-16)26-20(29)15-21(23,24)25/h1-3,14,16H,4-13,15H2/b26-18-
InChIKeyUCDOYDKXRNWEDD-ITYLOYPMSA-N
XLogP4.45
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(3-acetylphenyl)piperazin-1-yl]ethyl]cyclohexylidene]-3,3,3-trifluoropropanamide
CID 149389344
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
4-[4-[2-[4-[3-(2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]butan-2-one
CID 142781297
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one
CID 90968924
4-[2-[4-[3-(hydroxymethyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 141198646
1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
CID 173113720
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502
3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide
CID 167766156
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
N'-hydrazinylidene-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]butanediamide
CID 118486309
2-ethoxy-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 24780925

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide (CID 162564557) is 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide is O=C(CC(F)(F)F)N=C1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide?
The InChIKey is UCDOYDKXRNWEDD-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H27F4N3O/c22-17-2-1-3-19(14-17)28-12-10-27(11-13-28)9-8-16-4-6-18(7-5-16)26-20(29)15-21(23,24)25/h1-3,14,16H,4-13,15H2/b26-18-.
What are the key properties of 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide?
3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide has a molecular weight of 413.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[2-[4-(3-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propanamide is sourced from PubChem (CID 162564557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).