N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid

C28H31ClFN3O4 — CID 170425534

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid
SMILESCN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1.O=CO
InChIInChI=1S/C27H29ClFN3O2.CH2O2/c1-31-12-14-32(15-13-31)18-23-16-22(21-4-9-25(29)10-5-21)6-11-26(23)34-19-27(33)30-17-20-2-7-24(28)8-3-20;2-1-3/h2-11,16H,12-15,17-19H2,1H3,(H,30,33);1H,(H,2,3)
InChIKeyYVZACBBTEBVOEY-UHFFFAOYSA-N
MW528.02 g/mol
LogP4.29
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid

N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid (PubChem CID 170425534) has the molecular formula C28H31ClFN3O4 and a molecular weight of 528.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid
PubChem CID170425534
Molecular FormulaC28H31ClFN3O4
Molecular Weight528.02 g/mol
Exact Mass527.20
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid
SMILESCN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1.O=CO
InChIInChI=1S/C27H29ClFN3O2.CH2O2/c1-31-12-14-32(15-13-31)18-23-16-22(21-4-9-25(29)10-5-21)6-11-26(23)34-19-27(33)30-17-20-2-7-24(28)8-3-20;2-1-3/h2-11,16H,12-15,17-19H2,1H3,(H,30,33);1H,(H,2,3)
InChIKeyYVZACBBTEBVOEY-UHFFFAOYSA-N
XLogP4.29
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide
CID 170795104
N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
CID 170795117
2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 129490857
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9436194
2-(4-chloro-2-methylphenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 3624933
3-(4-fluorophenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55841098
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55729405
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589
2-(2-acetyl-4-fluorophenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 17401947
4-(4-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 55840604
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
CID 45201213

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid (CID 170425534) is N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid is CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1.O=CO.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid?
The InChIKey is YVZACBBTEBVOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O2.CH2O2/c1-31-12-14-32(15-13-31)18-23-16-22(21-4-9-25(29)10-5-21)6-11-26(23)34-19-27(33)30-17-20-2-7-24(28)8-3-20;2-1-3/h2-11,16H,12-15,17-19H2,1H3,(H,30,33);1H,(H,2,3).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid?
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid has a molecular weight of 528.02 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid is sourced from PubChem (CID 170425534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).