4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide

C22H27F2N3O — CID 57059266

IUPAC4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27F2N3O/c1-25-22(28)27-15-13-26(14-16-27)12-2-3-21(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h4-11,21H,2-3,12-16H2,1H3,(H,25,28)
InChIKeyGKBYYYJOVHNSKQ-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.83
Rot. Bonds6

About 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide

4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide (PubChem CID 57059266) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
PubChem CID57059266
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27F2N3O/c1-25-22(28)27-15-13-26(14-16-27)12-2-3-21(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h4-11,21H,2-3,12-16H2,1H3,(H,25,28)
InChIKeyGKBYYYJOVHNSKQ-UHFFFAOYSA-N
XLogP3.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4,4-diphenylbutyl)-N-ethylpiperazine-1-carboxamide
CID 157300457
N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]piperazine-1-carboxamide;hydrochloride
CID 70382435
N-ethyl-4-[4-(4-fluorophenyl)-5-methylhexyl]piperazine-1-carboxamide
CID 70381560
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]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 54304940
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
CID 134832953
4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
N-ethyl-4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide;hydrochloride
CID 70476620

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide (CID 57059266) is 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide?
The InChIKey is GKBYYYJOVHNSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-25-22(28)27-15-13-26(14-16-27)12-2-3-21(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h4-11,21H,2-3,12-16H2,1H3,(H,25,28).
What are the key properties of 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide?
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 57059266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).