3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide

C21H26FN3O — CID 70645858

IUPAC3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(F)c2)cc(N2CCNCC2)c1
InChIInChI=1S/C21H26FN3O/c1-21(2,3)16-11-15(12-19(13-16)25-9-7-23-8-10-25)20(26)24-18-6-4-5-17(22)14-18/h4-6,11-14,23H,7-10H2,1-3H3,(H,24,26)
InChIKeyLYEOJTNFCSWQGY-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.79
Rot. Bonds3

About 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide

3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide (PubChem CID 70645858) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
PubChem CID70645858
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(F)c2)cc(N2CCNCC2)c1
InChIInChI=1S/C21H26FN3O/c1-21(2,3)16-11-15(12-19(13-16)25-9-7-23-8-10-25)20(26)24-18-6-4-5-17(22)14-18/h4-6,11-14,23H,7-10H2,1-3H3,(H,24,26)
InChIKeyLYEOJTNFCSWQGY-UHFFFAOYSA-N
XLogP3.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
CID 70645937
3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
CID 70645866
3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 123536467
3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide
CID 70645846
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide
CID 123862073
(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 70645857
3-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)benzamide
CID 119494063
N-(3-cyanophenyl)-3-piperazin-1-ylbenzamide
CID 28749044
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide?
The IUPAC name of 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide (CID 70645858) is 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide?
The canonical SMILES for 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide is CC(C)(C)c1cc(C(=O)Nc2cccc(F)c2)cc(N2CCNCC2)c1.
What is the InChIKey of 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide?
The InChIKey is LYEOJTNFCSWQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-21(2,3)16-11-15(12-19(13-16)25-9-7-23-8-10-25)20(26)24-18-6-4-5-17(22)14-18/h4-6,11-14,23H,7-10H2,1-3H3,(H,24,26).
What are the key properties of 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide?
3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide has a molecular weight of 355.46 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide is sourced from PubChem (CID 70645858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).