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

C16H15FN2O4 — CID 7696865

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O4/c1-10(11-3-6-13(17)7-4-11)18-16(20)12-5-8-15(23-2)14(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyCDELSFLZWIKRBF-JTQLQIEISA-N
MW318.30 g/mol
LogP3.23
Rot. Bonds5

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 7696865) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
PubChem CID7696865
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O4/c1-10(11-3-6-13(17)7-4-11)18-16(20)12-5-8-15(23-2)14(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyCDELSFLZWIKRBF-JTQLQIEISA-N
XLogP3.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide
CID 7733620
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27773338
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide
CID 9478299
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide (CID 7696865) is N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is CDELSFLZWIKRBF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-10(11-3-6-13(17)7-4-11)18-16(20)12-5-8-15(23-2)14(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 318.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 7696865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).