N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C20H23FN4O3 — CID 25335791

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN4O3/c1-14(15-3-6-17(21)7-4-15)22-20(26)16-5-8-18(19(13-16)25(27)28)24-11-9-23(2)10-12-24/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyXTEIRZSFWMZJCR-AWEZNQCLSA-N
MW386.43 g/mol
LogP2.98
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 25335791) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID25335791
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN4O3/c1-14(15-3-6-17(21)7-4-15)22-20(26)16-5-8-18(19(13-16)25(27)28)24-11-9-23(2)10-12-24/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyXTEIRZSFWMZJCR-AWEZNQCLSA-N
XLogP2.98
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27773338
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
CID 55579513
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46561002
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23733763
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 25355685

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 25335791) is N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is XTEIRZSFWMZJCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-14(15-3-6-17(21)7-4-15)22-20(26)16-5-8-18(19(13-16)25(27)28)24-11-9-23(2)10-12-24/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 386.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 25335791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).