1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide

C32H38F2N4O3 — CID 14722610

IUPAC1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide
SMILESCc1cc(O)cc(C)c1NC(=O)CN1CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(N)=O)C1
InChIInChI=1S/C32H38F2N4O3/c1-21-17-27(39)18-22(2)31(21)36-30(40)20-37-15-16-38(29(19-37)32(35)41)14-4-3-5-28(23-6-10-25(33)11-7-23)24-8-12-26(34)13-9-24/h6-13,17-18,28-29,39H,3-5,14-16,19-20H2,1-2H3,(H2,35,41)(H,36,40)
InChIKeyWLFNXJQZIMWWNS-UHFFFAOYSA-N
MW564.68 g/mol
LogP4.70
Rot. Bonds11

About 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide

1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide (PubChem CID 14722610) has the molecular formula C32H38F2N4O3 and a molecular weight of 564.68 g/mol. Its IUPAC name is 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide
PubChem CID14722610
Molecular FormulaC32H38F2N4O3
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Name1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide
SMILESCc1cc(O)cc(C)c1NC(=O)CN1CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(N)=O)C1
InChIInChI=1S/C32H38F2N4O3/c1-21-17-27(39)18-22(2)31(21)36-30(40)20-37-15-16-38(29(19-37)32(35)41)14-4-3-5-28(23-6-10-25(33)11-7-23)24-8-12-26(34)13-9-24/h6-13,17-18,28-29,39H,3-5,14-16,19-20H2,1-2H3,(H2,35,41)(H,36,40)
InChIKeyWLFNXJQZIMWWNS-UHFFFAOYSA-N
XLogP4.70
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
4-[2-(4-acetyl-2,6-dichloroanilino)-2-oxoethyl]-1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;dihydrochloride
CID 22373104
(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
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-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 19827122
4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate
CID 19828441
(2R)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperidine-2-carboxamide
CID 41292691
4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
1-[4,4-bis(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-2-carboxamide
CID 21295711

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide?
The IUPAC name of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide (CID 14722610) is 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide is Cc1cc(O)cc(C)c1NC(=O)CN1CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(N)=O)C1.
What is the InChIKey of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide?
The InChIKey is WLFNXJQZIMWWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O3/c1-21-17-27(39)18-22(2)31(21)36-30(40)20-37-15-16-38(29(19-37)32(35)41)14-4-3-5-28(23-6-10-25(33)11-7-23)24-8-12-26(34)13-9-24/h6-13,17-18,28-29,39H,3-5,14-16,19-20H2,1-2H3,(H2,35,41)(H,36,40).
What are the key properties of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide?
1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[2-(4-hydroxy-2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide is sourced from PubChem (CID 14722610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).