N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

C16H13F2N3O4 — CID 9210255

IUPACN-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2N3O4/c1-9(15(22)20-11-5-6-13(17)14(18)8-11)19-16(23)10-3-2-4-12(7-10)21(24)25/h2-9H,1H3,(H,19,23)(H,20,22)/t9-/m0/s1
InChIKeyDTFMQSKZUKKDOC-VIFPVBQESA-N
MW349.29 g/mol
LogP2.63
Rot. Bonds5

About N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 9210255) has the molecular formula C16H13F2N3O4 and a molecular weight of 349.29 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID9210255
Molecular FormulaC16H13F2N3O4
Molecular Weight349.29 g/mol
Exact Mass349.09
IUPAC NameN-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2N3O4/c1-9(15(22)20-11-5-6-13(17)14(18)8-11)19-16(23)10-3-2-4-12(7-10)21(24)25/h2-9H,1H3,(H,19,23)(H,20,22)/t9-/m0/s1
InChIKeyDTFMQSKZUKKDOC-VIFPVBQESA-N
XLogP2.63
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.63
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-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-[1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 47030048
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (CID 9210255) is N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is DTFMQSKZUKKDOC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13F2N3O4/c1-9(15(22)20-11-5-6-13(17)14(18)8-11)19-16(23)10-3-2-4-12(7-10)21(24)25/h2-9H,1H3,(H,19,23)(H,20,22)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 349.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9210255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).