N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride

C32H37Cl4F2N3O2 — CID 86744880

IUPACN-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride
SMILESCC(=O)c1cc(Cl)c(NC(=O)CN2CCN(CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2C)c(Cl)c1.Cl.Cl
InChIInChI=1S/C32H35Cl2F2N3O2.2ClH/c1-21-19-38(15-16-39(21)20-31(41)37-32-29(33)17-25(22(2)40)18-30(32)34)14-4-3-5-28(23-6-10-26(35)11-7-23)24-8-12-27(36)13-9-24;;/h6-13,17-18,21,28H,3-5,14-16,19-20H2,1-2H3,(H,37,41);2*1H
InChIKeyXDYYSZUQFMTWKH-UHFFFAOYSA-N
MW675.48 g/mol
LogP8.26
Rot. Bonds11

About N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride

N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride (PubChem CID 86744880) has the molecular formula C32H37Cl4F2N3O2 and a molecular weight of 675.48 g/mol. Its IUPAC name is N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride
PubChem CID86744880
Molecular FormulaC32H37Cl4F2N3O2
Molecular Weight675.48 g/mol
Exact Mass673.16
IUPAC NameN-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride
SMILESCC(=O)c1cc(Cl)c(NC(=O)CN2CCN(CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2C)c(Cl)c1.Cl.Cl
InChIInChI=1S/C32H35Cl2F2N3O2.2ClH/c1-21-19-38(15-16-39(21)20-31(41)37-32-29(33)17-25(22(2)40)18-30(32)34)14-4-3-5-28(23-6-10-26(35)11-7-23)24-8-12-27(36)13-9-24;;/h6-13,17-18,21,28H,3-5,14-16,19-20H2,1-2H3,(H,37,41);2*1H
InChIKeyXDYYSZUQFMTWKH-UHFFFAOYSA-N
XLogP8.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.48
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-benzyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
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3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide
CID 44532240
3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
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CID 21896660
N-[(1S)-1-benzyl-2-(2-chloroanilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride?
The IUPAC name of N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride (CID 86744880) is N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride?
The canonical SMILES for N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride is CC(=O)c1cc(Cl)c(NC(=O)CN2CCN(CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2C)c(Cl)c1.Cl.Cl.
What is the InChIKey of N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride?
The InChIKey is XDYYSZUQFMTWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2F2N3O2.2ClH/c1-21-19-38(15-16-39(21)20-31(41)37-32-29(33)17-25(22(2)40)18-30(32)34)14-4-3-5-28(23-6-10-26(35)11-7-23)24-8-12-27(36)13-9-24;;/h6-13,17-18,21,28H,3-5,14-16,19-20H2,1-2H3,(H,37,41);2*1H.
What are the key properties of N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride?
N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride has a molecular weight of 675.48 g/mol, XLogP of 8.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 86744880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).