2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

C25H29F2N3O2 — CID 112790654

IUPAC2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H29F2N3O2/c1-18(2)23(28-24(31)22-20(26)11-6-12-21(22)27)25(32)30-16-14-29(15-17-30)13-7-10-19-8-4-3-5-9-19/h3-12,18,23H,13-17H2,1-2H3,(H,28,31)/b10-7+
InChIKeyJYMJVUMQODMYEC-JXMROGBWSA-N
MW441.52 g/mol
LogP3.58
Rot. Bonds7

About 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 112790654) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
PubChem CID112790654
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H29F2N3O2/c1-18(2)23(28-24(31)22-20(26)11-6-12-21(22)27)25(32)30-16-14-29(15-17-30)13-7-10-19-8-4-3-5-9-19/h3-12,18,23H,13-17H2,1-2H3,(H,28,31)/b10-7+
InChIKeyJYMJVUMQODMYEC-JXMROGBWSA-N
XLogP3.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55564325
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 24539671
4-methyl-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]benzamide
CID 42704022
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55718900
N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55359549
2,6-difluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzamide
CID 24540039
N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 42704027
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043130
4-tert-butyl-N-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide
CID 6067733
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993
1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea
CID 42704032
2-(2-fluorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]acetamide
CID 112994571

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide (CID 112790654) is 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is JYMJVUMQODMYEC-JXMROGBWSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-18(2)23(28-24(31)22-20(26)11-6-12-21(22)27)25(32)30-16-14-29(15-17-30)13-7-10-19-8-4-3-5-9-19/h3-12,18,23H,13-17H2,1-2H3,(H,28,31)/b10-7+.
What are the key properties of 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 441.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 112790654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).