3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide

C16H23F2N3O — CID 95976798

IUPAC3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccc(F)c(F)c1)CN1CCN(C)CC1
InChIInChI=1S/C16H23F2N3O/c1-12(11-21-7-5-20(2)6-8-21)10-19-16(22)13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyHZNJDVLLAJFJKR-LBPRGKRZSA-N
MW311.38 g/mol
LogP1.58
Rot. Bonds5

About 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide

3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide (PubChem CID 95976798) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide
PubChem CID95976798
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccc(F)c(F)c1)CN1CCN(C)CC1
InChIInChI=1S/C16H23F2N3O/c1-12(11-21-7-5-20(2)6-8-21)10-19-16(22)13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyHZNJDVLLAJFJKR-LBPRGKRZSA-N
XLogP1.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-N-(2-methyl-3-morpholin-4-ylpropyl)benzamide
CID 110445678
3-fluoro-4-methoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 86824610
3,4-difluoro-N-[(2R)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325195
3,4-difluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325194
3,4-difluoro-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30441217
5-(diethylsulfamoyl)-2-fluoro-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 86823530
N-(2-aminopropyl)-3,4-difluorobenzamide
CID 63732931
N-(1,4-dimethylpiperidin-4-yl)-3,4-difluorobenzamide
CID 134435231
4-(imidazol-1-ylamino)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 166252706
3,4-difluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 43990737
2-fluoro-N-(2-methyl-3-piperidin-1-ylpropyl)pyridine-4-carboxamide
CID 61292554
4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide
CID 95314936

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide (CID 95976798) is 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide is C[C@@H](CNC(=O)c1ccc(F)c(F)c1)CN1CCN(C)CC1.
What is the InChIKey of 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide?
The InChIKey is HZNJDVLLAJFJKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F2N3O/c1-12(11-21-7-5-20(2)6-8-21)10-19-16(22)13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide?
3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide has a molecular weight of 311.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 95976798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).