4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate

C22H29F2N3O2 — CID 19828441

IUPAC4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate
SMILESNC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1.O
InChIInChI=1S/C22H27F2N3O.H2O/c23-18-8-4-16(5-9-18)20(17-6-10-19(24)11-7-17)3-1-2-13-27-14-12-26-21(15-27)22(25)28;/h4-11,20-21,26H,1-3,12-15H2,(H2,25,28);1H2
InChIKeyPEFXBJIPNAYJBF-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.20
Rot. Bonds8

About 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate

4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate (PubChem CID 19828441) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate.

Molecular Properties

Compound Name4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate
PubChem CID19828441
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate
SMILESNC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1.O
InChIInChI=1S/C22H27F2N3O.H2O/c23-18-8-4-16(5-9-18)20(17-6-10-19(24)11-7-17)3-1-2-13-27-14-12-26-21(15-27)22(25)28;/h4-11,20-21,26H,1-3,12-15H2,(H2,25,28);1H2
InChIKeyPEFXBJIPNAYJBF-UHFFFAOYSA-N
XLogP2.20
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide
CID 15087729
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
2-[4,4-bis(4-fluorophenyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;bis((Z)-but-2-enedioic acid)
CID 5344757
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531
(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1356088
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid
CID 91213123
(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
CID 54147952

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate?
The IUPAC name of 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate (CID 19828441) is 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate.
What is the SMILES notation for 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate?
The canonical SMILES for 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate is NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1.O.
What is the InChIKey of 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate?
The InChIKey is PEFXBJIPNAYJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O.H2O/c23-18-8-4-16(5-9-18)20(17-6-10-19(24)11-7-17)3-1-2-13-27-14-12-26-21(15-27)22(25)28;/h4-11,20-21,26H,1-3,12-15H2,(H2,25,28);1H2.
What are the key properties of 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate?
4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate has a molecular weight of 405.49 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate is sourced from PubChem (CID 19828441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).