3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide

C28H30FN3O2 — CID 11753447

IUPAC3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
SMILESCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIInChI=1S/C28H30FN3O2/c1-19-17-32(12-11-30-19)18-22-5-3-7-24(13-22)26-14-21(9-10-27(26)29)16-31-28(34)25-8-4-6-23(15-25)20(2)33/h3-10,13-15,19,30H,11-12,16-18H2,1-2H3,(H,31,34)/t19-/m0/s1
InChIKeyWEFKYTFPJRTGKU-IBGZPJMESA-N
MW459.57 g/mol
LogP4.42
Rot. Bonds7

About 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide

3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide (PubChem CID 11753447) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
PubChem CID11753447
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
SMILESCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIInChI=1S/C28H30FN3O2/c1-19-17-32(12-11-30-19)18-22-5-3-7-24(13-22)26-14-21(9-10-27(26)29)16-31-28(34)25-8-4-6-23(15-25)20(2)33/h3-10,13-15,19,30H,11-12,16-18H2,1-2H3,(H,31,34)/t19-/m0/s1
InChIKeyWEFKYTFPJRTGKU-IBGZPJMESA-N
XLogP4.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide (CID 11753447) is 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide is CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.
What is the InChIKey of 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The InChIKey is WEFKYTFPJRTGKU-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-19-17-32(12-11-30-19)18-22-5-3-7-24(13-22)26-14-21(9-10-27(26)29)16-31-28(34)25-8-4-6-23(15-25)20(2)33/h3-10,13-15,19,30H,11-12,16-18H2,1-2H3,(H,31,34)/t19-/m0/s1.
What are the key properties of 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11753447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).