N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide

C24H22FN3O4 — CID 1104140

IUPACN-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCc1cccc(C)c1NC(=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccccc1F
InChIInChI=1S/C24H22FN3O4/c1-15-8-6-9-16(2)21(15)26-23(29)22(17-10-7-11-18(14-17)28(31)32)27(3)24(30)19-12-4-5-13-20(19)25/h4-14,22H,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyRMNZQNKNANKIHQ-QFIPXVFZSA-N
MW435.46 g/mol
LogP4.80
Rot. Bonds6

About N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide

N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide (PubChem CID 1104140) 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-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
PubChem CID1104140
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC NameN-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCc1cccc(C)c1NC(=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccccc1F
InChIInChI=1S/C24H22FN3O4/c1-15-8-6-9-16(2)21(15)26-23(29)22(17-10-7-11-18(14-17)28(31)32)27(3)24(30)19-12-4-5-13-20(19)25/h4-14,22H,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyRMNZQNKNANKIHQ-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'}

Analyze N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide 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

N-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-2-fluoro-N-methylbenzamide
CID 3415360
N-[(1S)-2-(2,6-dimethylanilino)-1-(2-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 31139234
N-(2,6-dimethylphenyl)-2-[[2-(2-fluorophenyl)-2-oxoethyl]amino]-2-(4-nitrophenyl)acetamide
CID 57348887
(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide
CID 6999320
(2R)-N-(2,6-dimethylphenyl)-2-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 1230131
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
N-[(1R)-2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide
CID 1078828
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4097270
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
N-[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 51606045
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide (CID 1104140) is N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide is Cc1cccc(C)c1NC(=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccccc1F.
What is the InChIKey of N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The InChIKey is RMNZQNKNANKIHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-15-8-6-9-16(2)21(15)26-23(29)22(17-10-7-11-18(14-17)28(31)32)27(3)24(30)19-12-4-5-13-20(19)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-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
N-[(1S)-2-(2,6-dimethylanilino)-1-(3-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-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 1104140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).