1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C25H23Cl2FN2O — CID 46100709

IUPAC1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H23Cl2FN2O/c26-21-7-3-19(4-8-21)25(20-5-9-22(27)10-6-20)30-15-13-29(14-16-30)24(31)17-18-1-11-23(28)12-2-18/h1-12,25H,13-17H2
InChIKeyOVZZTCDJXGFHCQ-UHFFFAOYSA-N
MW457.38 g/mol
LogP5.61
Rot. Bonds5

About 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 46100709) has the molecular formula C25H23Cl2FN2O and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID46100709
Molecular FormulaC25H23Cl2FN2O
Molecular Weight457.38 g/mol
Exact Mass456.12
IUPAC Name1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H23Cl2FN2O/c26-21-7-3-19(4-8-21)25(20-5-9-22(27)10-6-20)30-15-13-29(14-16-30)24(31)17-18-1-11-23(28)12-2-18/h1-12,25H,13-17H2
InChIKeyOVZZTCDJXGFHCQ-UHFFFAOYSA-N
XLogP5.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350186
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 46100707
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
N-(4-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxamide
CID 38274940
2-(4-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110349610
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
N-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559477
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
2-(4-chlorophenyl)-1-[4-(3,5-difluorobenzoyl)piperazin-1-yl]ethanone
CID 86996657
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 46100709) is 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is OVZZTCDJXGFHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O/c26-21-7-3-19(4-8-21)25(20-5-9-22(27)10-6-20)30-15-13-29(14-16-30)24(31)17-18-1-11-23(28)12-2-18/h1-12,25H,13-17H2.
What are the key properties of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 457.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 46100709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).