N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide

C22H21F2N3O3 — CID 55543848

IUPACN'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)C(C)Oc2ccccc2F)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H21F2N3O3/c1-13-12-16(14(2)27(13)19-10-6-4-8-17(19)23)22(29)26-25-21(28)15(3)30-20-11-7-5-9-18(20)24/h4-12,15H,1-3H3,(H,25,28)(H,26,29)
InChIKeyBXGCLRDLGUTECY-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.60
Rot. Bonds5

About N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide

N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide (PubChem CID 55543848) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
PubChem CID55543848
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC NameN'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)C(C)Oc2ccccc2F)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H21F2N3O3/c1-13-12-16(14(2)27(13)19-10-6-4-8-17(19)23)22(29)26-25-21(28)15(3)30-20-11-7-5-9-18(20)24/h4-12,15H,1-3H3,(H,25,28)(H,26,29)
InChIKeyBXGCLRDLGUTECY-UHFFFAOYSA-N
XLogP3.60
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 9087475
5-bromo-2-fluoro-N'-[2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 43005319
N'-[2-(2-fluorophenoxy)propanoyl]-2-iodo-3-methylbenzohydrazide
CID 46452811
N'-[2-(2-fluorophenoxy)propanoyl]-3-methoxy-4-methylbenzohydrazide
CID 24502964
N'-[2-(2-fluorophenoxy)propanoyl]-2-oxo-1H-pyridine-3-carbohydrazide
CID 17499092
N'-[2-(2-fluorophenoxy)propanoyl]-2-nitrobenzohydrazide
CID 43003717
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]naphthalene-2-carbohydrazide
CID 7760964
N'-[2-(2-fluorophenoxy)propanoyl]-3,5-bis(trifluoromethyl)benzohydrazide
CID 43003740
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8640633
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8640641
3-(difluoromethoxy)-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 7927406
2-(2-cyanophenyl)-N'-[2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 55380733

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The IUPAC name of N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide (CID 55543848) is N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)C(C)Oc2ccccc2F)c(C)n1-c1ccccc1F.
What is the InChIKey of N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The InChIKey is BXGCLRDLGUTECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-13-12-16(14(2)27(13)19-10-6-4-8-17(19)23)22(29)26-25-21(28)15(3)30-20-11-7-5-9-18(20)24/h4-12,15H,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide has a molecular weight of 413.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide is sourced from PubChem (CID 55543848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).