N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide

C24H22FN3O4 — CID 31139234

IUPACN-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCc1cccc(C)c1NC(=O)[C@H](c1ccccc1[N+](=O)[O-])N(C)C(=O)c1ccccc1F
InChIInChI=1S/C24H22FN3O4/c1-15-9-8-10-16(2)21(15)26-23(29)22(18-12-5-7-14-20(18)28(31)32)27(3)24(30)17-11-4-6-13-19(17)25/h4-14,22H,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyKJOXRSFLDSKNLB-QFIPXVFZSA-N
MW435.46 g/mol
LogP4.80
Rot. Bonds6

About N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide

N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide (PubChem CID 31139234) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
PubChem CID31139234
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC NameN-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCc1cccc(C)c1NC(=O)[C@H](c1ccccc1[N+](=O)[O-])N(C)C(=O)c1ccccc1F
InChIInChI=1S/C24H22FN3O4/c1-15-9-8-10-16(2)21(15)26-23(29)22(18-12-5-7-14-20(18)28(31)32)27(3)24(30)17-11-4-6-13-19(17)25/h4-14,22H,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyKJOXRSFLDSKNLB-QFIPXVFZSA-N
XLogP4.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.80
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'}

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Related Compounds

N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 1104140
N-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-2-fluoro-N-methylbenzamide
CID 3415360
N-(2,6-dimethylphenyl)-2-[[2-(2-fluorophenyl)-2-oxoethyl]amino]-2-(4-nitrophenyl)acetamide
CID 57348887
N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4097270
N-[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 51606045
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 957054
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 46789987
2-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 115909344
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 4785770
N-(2,5-dimethyl-4-nitrophenyl)-2-fluorobenzamide
CID 103145312

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide (CID 31139234) is N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide is Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1[N+](=O)[O-])N(C)C(=O)c1ccccc1F.
What is the InChIKey of N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The InChIKey is KJOXRSFLDSKNLB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-15-9-8-10-16(2)21(15)26-23(29)22(18-12-5-7-14-20(18)28(31)32)27(3)24(30)17-11-4-6-13-19(17)25/h4-14,22H,1-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide has a molecular weight of 435.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 31139234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).