N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C25H31FN4O3 — CID 55495370

IUPACN-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C25H31FN4O3/c1-18(2)23(28-24(32)20-8-10-21(26)11-9-20)25(33)30-14-12-29(13-15-30)17-22(31)27-16-19-6-4-3-5-7-19/h3-11,18,23H,12-17H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyBVROLNKWCNMBJV-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.04
Rot. Bonds8

About N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 55495370) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID55495370
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C25H31FN4O3/c1-18(2)23(28-24(32)20-8-10-21(26)11-9-20)25(33)30-14-12-29(13-15-30)17-22(31)27-16-19-6-4-3-5-7-19/h3-11,18,23H,12-17H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyBVROLNKWCNMBJV-UHFFFAOYSA-N
XLogP2.04
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 30457115
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55495610
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 9162523
N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942986
N-[2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 18140475
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-benzylacetamide
CID 119840188
N-(benzylcarbamoyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 36875811
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 55495370) is N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is BVROLNKWCNMBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-18(2)23(28-24(32)20-8-10-21(26)11-9-20)25(33)30-14-12-29(13-15-30)17-22(31)27-16-19-6-4-3-5-7-19/h3-11,18,23H,12-17H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 454.55 g/mol, XLogP of 2.04, 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-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 55495370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).