4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride

C32H36Cl4F2N4O3 — CID 22373104

IUPAC4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride
SMILESCC(=O)c1cc(Cl)c(NC(=O)CN2CCN(CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C(C(N)=O)C2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C32H34Cl2F2N4O3.2ClH/c1-20(41)23-16-27(33)31(28(34)17-23)38-30(42)19-39-14-15-40(29(18-39)32(37)43)13-3-2-4-26(21-5-9-24(35)10-6-21)22-7-11-25(36)12-8-22;;/h5-12,16-17,26,29H,2-4,13-15,18-19H2,1H3,(H2,37,43)(H,38,42);2*1H
InChIKeyUIHIDPXDBBYPHE-UHFFFAOYSA-N
MW704.47 g/mol
LogP6.73
Rot. Bonds12

About 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride

4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride (PubChem CID 22373104) has the molecular formula C32H36Cl4F2N4O3 and a molecular weight of 704.47 g/mol. Its IUPAC name is 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride
PubChem CID22373104
Molecular FormulaC32H36Cl4F2N4O3
Molecular Weight704.47 g/mol
Exact Mass702.15
IUPAC Name4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride
SMILESCC(=O)c1cc(Cl)c(NC(=O)CN2CCN(CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C(C(N)=O)C2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C32H34Cl2F2N4O3.2ClH/c1-20(41)23-16-27(33)31(28(34)17-23)38-30(42)19-39-14-15-40(29(18-39)32(37)43)13-3-2-4-26(21-5-9-24(35)10-6-21)22-7-11-25(36)12-8-22;;/h5-12,16-17,26,29H,2-4,13-15,18-19H2,1H3,(H2,37,43)(H,38,42);2*1H
InChIKeyUIHIDPXDBBYPHE-UHFFFAOYSA-N
XLogP6.73
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.47
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride (CID 22373104) is 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride is CC(=O)c1cc(Cl)c(NC(=O)CN2CCN(CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C(C(N)=O)C2)c(Cl)c1.Cl.Cl.
What is the InChIKey of 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride?
The InChIKey is UIHIDPXDBBYPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2F2N4O3.2ClH/c1-20(41)23-16-27(33)31(28(34)17-23)38-30(42)19-39-14-15-40(29(18-39)32(37)43)13-3-2-4-26(21-5-9-24(35)10-6-21)22-7-11-25(36)12-8-22;;/h5-12,16-17,26,29H,2-4,13-15,18-19H2,1H3,(H2,37,43)(H,38,42);2*1H.
What are the key properties of 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride?
4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride has a molecular weight of 704.47 g/mol, XLogP of 6.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 22373104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).