N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide

C22H20ClF4N3O3 — CID 174532753

IUPACN-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C=C1C(CNC(=O)C(F)(F)F)N(COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H20ClF4N3O3/c23-16-3-7-18(8-4-16)33-14-30-10-9-29(12-15-1-5-17(24)6-2-15)20(13-31)19(30)11-28-21(32)22(25,26)27/h1-8,19H,9-12,14H2,(H,28,32)
InChIKeyROSQKPZUGBTBJN-UHFFFAOYSA-N
MW485.87 g/mol
LogP3.40
Rot. Bonds7

About N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide

N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 174532753) has the molecular formula C22H20ClF4N3O3 and a molecular weight of 485.87 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID174532753
Molecular FormulaC22H20ClF4N3O3
Molecular Weight485.87 g/mol
Exact Mass485.11
IUPAC NameN-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C=C1C(CNC(=O)C(F)(F)F)N(COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H20ClF4N3O3/c23-16-3-7-18(8-4-16)33-14-30-10-9-29(12-15-1-5-17(24)6-2-15)20(13-31)19(30)11-28-21(32)22(25,26)27/h1-8,19H,9-12,14H2,(H,28,32)
InChIKeyROSQKPZUGBTBJN-UHFFFAOYSA-N
XLogP3.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperazin-2-ylidene]methanone
CID 87920539
[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone
CID 174532447
[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
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-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 25057052
2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide
CID 87920497
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
[4-benzyl-1-[(4-fluorophenoxy)methyl]piperazin-2-ylidene]methanone
CID 174532622
[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate
CID 22264221
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-fluorophenoxy)acetamide
CID 16918888
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9260239

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide (CID 174532753) is N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide is O=C=C1C(CNC(=O)C(F)(F)F)N(COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is ROSQKPZUGBTBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O3/c23-16-3-7-18(8-4-16)33-14-30-10-9-29(12-15-1-5-17(24)6-2-15)20(13-31)19(30)11-28-21(32)22(25,26)27/h1-8,19H,9-12,14H2,(H,28,32).
What are the key properties of N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 485.87 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-(oxomethylidene)piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174532753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).