[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone

C20H17ClF4N2O2 — CID 87920539

IUPAC[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone
SMILESO=C=C1C(C(F)(F)F)N(Cc2ccc(F)cc2)CCN1COc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF4N2O2/c21-15-3-7-17(8-4-15)29-13-27-10-9-26(11-14-1-5-16(22)6-2-14)19(18(27)12-28)20(23,24)25/h1-8,19H,9-11,13H2
InChIKeyLHRYMPHDXPXFJC-UHFFFAOYSA-N
MW428.81 g/mol
LogP4.28
Rot. Bonds5

About [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone

[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone (PubChem CID 87920539) has the molecular formula C20H17ClF4N2O2 and a molecular weight of 428.81 g/mol. Its IUPAC name is [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone
PubChem CID87920539
Molecular FormulaC20H17ClF4N2O2
Molecular Weight428.81 g/mol
Exact Mass428.09
IUPAC Name[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone
SMILESO=C=C1C(C(F)(F)F)N(Cc2ccc(F)cc2)CCN1COc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF4N2O2/c21-15-3-7-17(8-4-15)29-13-27-10-9-26(11-14-1-5-16(22)6-2-14)19(18(27)12-28)20(23,24)25/h1-8,19H,9-11,13H2
InChIKeyLHRYMPHDXPXFJC-UHFFFAOYSA-N
XLogP4.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 174532753
[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(2-hydroxypentyl)piperazin-2-ylidene]methanone
CID 87920494
[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone
CID 87920586
[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone
CID 174532447
[4-benzyl-1-[(4-fluorophenoxy)methyl]piperazin-2-ylidene]methanone
CID 174532622
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
2-(4-chlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 25057052
[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate
CID 22264221
1-[(3R)-3-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 54269547
[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 174532655
methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate
CID 87920681
2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 141144831

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone?
The IUPAC name of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone (CID 87920539) is [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone.
What is the SMILES notation for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone?
The canonical SMILES for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone is O=C=C1C(C(F)(F)F)N(Cc2ccc(F)cc2)CCN1COc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone?
The InChIKey is LHRYMPHDXPXFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O2/c21-15-3-7-17(8-4-15)29-13-27-10-9-26(11-14-1-5-16(22)6-2-14)19(18(27)12-28)20(23,24)25/h1-8,19H,9-11,13H2.
What are the key properties of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone?
[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone has a molecular weight of 428.81 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone is sourced from PubChem (CID 87920539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).