4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide

C19H19FN4O5 — CID 18275153

IUPAC4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19FN4O5/c1-11(2)16(21-17(25)12-6-8-14(20)9-7-12)19(27)23-22-18(26)13-4-3-5-15(10-13)24(28)29/h3-11,16H,1-2H3,(H,21,25)(H,22,26)(H,23,27)
InChIKeyYJMRHINHYQLBDT-UHFFFAOYSA-N
MW402.38 g/mol
LogP1.95
Rot. Bonds6

About 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 18275153) has the molecular formula C19H19FN4O5 and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID18275153
Molecular FormulaC19H19FN4O5
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19FN4O5/c1-11(2)16(21-17(25)12-6-8-14(20)9-7-12)19(27)23-22-18(26)13-4-3-5-15(10-13)24(28)29/h3-11,16H,1-2H3,(H,21,25)(H,22,26)(H,23,27)
InChIKeyYJMRHINHYQLBDT-UHFFFAOYSA-N
XLogP1.95
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912
benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 9033676
4-fluoro-N'-[1-(3-nitrophenyl)ethenyl]benzohydrazide
CID 5087058
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
N'-[(2R)-2-(2,6-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9297964
N'-[2-(2-chlorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4932285
N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 8573555
1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea
CID 55502907
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 18275153) is 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is YJMRHINHYQLBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5/c1-11(2)16(21-17(25)12-6-8-14(20)9-7-12)19(27)23-22-18(26)13-4-3-5-15(10-13)24(28)29/h3-11,16H,1-2H3,(H,21,25)(H,22,26)(H,23,27).
What are the key properties of 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 402.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 18275153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).