4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide

C17H16ClFN2O4 — CID 99779224

IUPAC4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1C(=O)N[C@H](C)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O4/c1-9-7-12(18)8-14(21(24)25)15(9)17(23)20-10(2)16(22)11-3-5-13(19)6-4-11/h3-8,10,16,22H,1-2H3,(H,20,23)/t10-,16-/m1/s1
InChIKeyPIYRZSLRAMEZAE-QLJPJBMISA-N
MW366.78 g/mol
LogP3.55
Rot. Bonds5

About 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide

4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide (PubChem CID 99779224) has the molecular formula C17H16ClFN2O4 and a molecular weight of 366.78 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide
PubChem CID99779224
Molecular FormulaC17H16ClFN2O4
Molecular Weight366.78 g/mol
Exact Mass366.08
IUPAC Name4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1C(=O)N[C@H](C)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O4/c1-9-7-12(18)8-14(21(24)25)15(9)17(23)20-10(2)16(22)11-3-5-13(19)6-4-11/h3-8,10,16,22H,1-2H3,(H,20,23)/t10-,16-/m1/s1
InChIKeyPIYRZSLRAMEZAE-QLJPJBMISA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 53.55
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide
CID 99794494
1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116733
N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,5-dimethylbenzamide
CID 75385860
1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
CID 111422148
1-(2,4-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116714
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27773338
1-(2,6-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116785
1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116794
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135596145
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 4780915
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
CID 7607922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide (CID 99779224) is 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide is Cc1cc(Cl)cc([N+](=O)[O-])c1C(=O)N[C@H](C)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide?
The InChIKey is PIYRZSLRAMEZAE-QLJPJBMISA-N. The full InChI is InChI=1S/C17H16ClFN2O4/c1-9-7-12(18)8-14(21(24)25)15(9)17(23)20-10(2)16(22)11-3-5-13(19)6-4-11/h3-8,10,16,22H,1-2H3,(H,20,23)/t10-,16-/m1/s1.
What are the key properties of 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide?
4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide has a molecular weight of 366.78 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 99779224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).