1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride

C29H32Cl4F2N4O2 — CID 91982120

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride
SMILESNC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C29H30Cl2F2N4O2.2ClH/c30-24-4-1-5-25(31)28(24)35-27(38)18-36-15-16-37(26(17-36)29(34)39)14-2-3-23(19-6-10-21(32)11-7-19)20-8-12-22(33)13-9-20;;/h1,4-13,23,26H,2-3,14-18H2,(H2,34,39)(H,35,38);2*1H
InChIKeyMTGXEWVJNCWUJP-UHFFFAOYSA-N
MW648.41 g/mol
LogP-0.47
Rot. Bonds10

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride

1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride (PubChem CID 91982120) has the molecular formula C29H32Cl4F2N4O2 and a molecular weight of 648.41 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride
PubChem CID91982120
Molecular FormulaC29H32Cl4F2N4O2
Molecular Weight648.41 g/mol
Exact Mass646.12
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride
SMILESNC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C29H30Cl2F2N4O2.2ClH/c30-24-4-1-5-25(31)28(24)35-27(38)18-36-15-16-37(26(17-36)29(34)39)14-2-3-23(19-6-10-21(32)11-7-19)20-8-12-22(33)13-9-20;;/h1,4-13,23,26H,2-3,14-18H2,(H2,34,39)(H,35,38);2*1H
InChIKeyMTGXEWVJNCWUJP-UHFFFAOYSA-N
XLogP-0.47
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide
CID 76957712
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-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
1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride
CID 70417584
N-(4-acetyl-2,6-dichlorophenyl)-2-[4-[5,5-bis(4-fluorophenyl)pentyl]-2-methylpiperazin-1-yl]acetamide;dihydrochloride
CID 86744880
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,6-dichlorophenyl)acetamide
CID 81495475
2-(4-benzylpiperazin-1-yl)-N-(2,6-dichlorophenyl)acetamide
CID 2697466
4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
N-cyclopropyl-2-[4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 30740870
2-(azepan-1-yl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]acetamide
CID 91773846

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride (CID 91982120) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride is NC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride?
The InChIKey is MTGXEWVJNCWUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F2N4O2.2ClH/c30-24-4-1-5-25(31)28(24)35-27(38)18-36-15-16-37(26(17-36)29(34)39)14-2-3-23(19-6-10-21(32)11-7-19)20-8-12-22(33)13-9-20;;/h1,4-13,23,26H,2-3,14-18H2,(H2,34,39)(H,35,38);2*1H.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride?
1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride has a molecular weight of 648.41 g/mol, XLogP of -0.47, 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-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide;hydron;dichloride is sourced from PubChem (CID 91982120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).