N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C21H22BrF2N3O4 — CID 55937323

IUPACN-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C21H22BrF2N3O4/c1-11(2)18(25-20(29)17-15(23)8-5-9-16(17)24)21(30)27-26-19(28)12(3)31-14-7-4-6-13(22)10-14/h4-12,18H,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t12?,18-/m0/s1
InChIKeyOHOGXKIWNAFPFE-ZJFPTPTDSA-N
MW498.32 g/mol
LogP3.10
Rot. Bonds7

About N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 55937323) has the molecular formula C21H22BrF2N3O4 and a molecular weight of 498.32 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID55937323
Molecular FormulaC21H22BrF2N3O4
Molecular Weight498.32 g/mol
Exact Mass497.08
IUPAC NameN-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C21H22BrF2N3O4/c1-11(2)18(25-20(29)17-15(23)8-5-9-16(17)24)21(30)27-26-19(28)12(3)31-14-7-4-6-13(22)10-14/h4-12,18H,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t12?,18-/m0/s1
InChIKeyOHOGXKIWNAFPFE-ZJFPTPTDSA-N
XLogP3.10
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55347885
2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55342334
N'-[2-(3-bromophenoxy)propanoyl]-2-fluorobenzohydrazide
CID 51161486
(2S)-2-(3-bromophenoxy)-N'-[2-(2-fluorophenyl)acetyl]propanehydrazide
CID 9371251
N'-[2-(3-bromophenoxy)propanoyl]-3,4-difluorobenzohydrazide
CID 51192759
2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
CID 71999443
N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 98891748
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55742227
(2R)-2-(3-bromophenoxy)-N'-[2-(3-fluorophenyl)acetyl]propanehydrazide
CID 9371318
N-[1-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55331925
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 55937323) is N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(Oc1cccc(Br)c1)C(=O)NNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C.
What is the InChIKey of N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is OHOGXKIWNAFPFE-ZJFPTPTDSA-N. The full InChI is InChI=1S/C21H22BrF2N3O4/c1-11(2)18(25-20(29)17-15(23)8-5-9-16(17)24)21(30)27-26-19(28)12(3)31-14-7-4-6-13(22)10-14/h4-12,18H,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t12?,18-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 498.32 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 55937323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).