1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride

C32H40Cl2F2N4O2 — CID 70417584

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride
SMILESCNC(=O)C1CN(CC(=O)Nc2c(C)cccc2C)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C32H38F2N4O2.2ClH/c1-22-6-4-7-23(2)31(22)36-30(39)21-37-18-19-38(29(20-37)32(40)35-3)17-5-8-28(24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25;;/h4,6-7,9-16,28-29H,5,8,17-21H2,1-3H3,(H,35,40)(H,36,39);2*1H
InChIKeyBGZNQBHYASXILT-UHFFFAOYSA-N
MW621.60 g/mol
LogP5.71
Rot. Bonds10

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride

1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride (PubChem CID 70417584) has the molecular formula C32H40Cl2F2N4O2 and a molecular weight of 621.60 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride
PubChem CID70417584
Molecular FormulaC32H40Cl2F2N4O2
Molecular Weight621.60 g/mol
Exact Mass620.25
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride
SMILESCNC(=O)C1CN(CC(=O)Nc2c(C)cccc2C)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C32H38F2N4O2.2ClH/c1-22-6-4-7-23(2)31(22)36-30(39)21-37-18-19-38(29(20-37)32(40)35-3)17-5-8-28(24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25;;/h4,6-7,9-16,28-29H,5,8,17-21H2,1-3H3,(H,35,40)(H,36,39);2*1H
InChIKeyBGZNQBHYASXILT-UHFFFAOYSA-N
XLogP5.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid
CID 86742390
1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide
CID 14722610
(2R)-1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide
CID 76957712
1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride
CID 91982120
4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride
CID 22373104
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
CID 134832953
2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride
CID 3042849
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride
CID 86744880
N-(2,6-dimethylphenyl)-2-[4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 8744949
2-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 19827122
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride (CID 70417584) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride is CNC(=O)C1CN(CC(=O)Nc2c(C)cccc2C)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride?
The InChIKey is BGZNQBHYASXILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O2.2ClH/c1-22-6-4-7-23(2)31(22)36-30(39)21-37-18-19-38(29(20-37)32(40)35-3)17-5-8-28(24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25;;/h4,6-7,9-16,28-29H,5,8,17-21H2,1-3H3,(H,35,40)(H,36,39);2*1H.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride?
1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride has a molecular weight of 621.60 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70417584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).