N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C22H32F2N4O3 — CID 55564325

IUPACN-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CC1
InChIInChI=1S/C22H32F2N4O3/c1-5-15(4)25-18(29)13-27-9-11-28(12-10-27)22(31)20(14(2)3)26-21(30)19-16(23)7-6-8-17(19)24/h6-8,14-15,20H,5,9-13H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyASJWTIZMWQAQOH-UHFFFAOYSA-N
MW438.52 g/mol
LogP1.78
Rot. Bonds8

About N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 55564325) has the molecular formula C22H32F2N4O3 and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID55564325
Molecular FormulaC22H32F2N4O3
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC NameN-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CC1
InChIInChI=1S/C22H32F2N4O3/c1-5-15(4)25-18(29)13-27-9-11-28(12-10-27)22(31)20(14(2)3)26-21(30)19-16(23)7-6-8-17(19)24/h6-8,14-15,20H,5,9-13H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyASJWTIZMWQAQOH-UHFFFAOYSA-N
XLogP1.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 24539671
2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
CID 112790654
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-[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
6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174772
2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
N-butan-2-yl-2-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]acetamide
CID 134043855
N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 32999744
2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 119580013
2,6-difluoro-N-[(2S)-3-methyl-1-[4-[(2-morpholin-4-ylacetyl)amino]anilino]-1-oxobutan-2-yl]benzamide
CID 30779690
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55495370

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 55564325) is N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CCC(C)NC(=O)CN1CCN(C(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CC1.
What is the InChIKey of N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is ASJWTIZMWQAQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O3/c1-5-15(4)25-18(29)13-27-9-11-28(12-10-27)22(31)20(14(2)3)26-21(30)19-16(23)7-6-8-17(19)24/h6-8,14-15,20H,5,9-13H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 438.52 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 55564325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).