N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide

C22H22FN5O4 — CID 55986679

IUPACN-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)c1cccc(NC(=O)CCn2ccnc2)c1
InChIInChI=1S/C22H22FN5O4/c1-15(32-19-8-3-2-7-18(19)23)21(30)26-27-22(31)16-5-4-6-17(13-16)25-20(29)9-11-28-12-10-24-14-28/h2-8,10,12-15H,9,11H2,1H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyLARILNLRKKVJLR-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.28
Rot. Bonds8

About N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide

N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide (PubChem CID 55986679) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide
PubChem CID55986679
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)c1cccc(NC(=O)CCn2ccnc2)c1
InChIInChI=1S/C22H22FN5O4/c1-15(32-19-8-3-2-7-18(19)23)21(30)26-27-22(31)16-5-4-6-17(13-16)25-20(29)9-11-28-12-10-24-14-28/h2-8,10,12-15H,9,11H2,1H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyLARILNLRKKVJLR-UHFFFAOYSA-N
XLogP2.28
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]carbamate
CID 9373628
ethyl N-[3-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]carbamate
CID 9373631
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-(4-fluoro-3-nitrophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55984370
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
2-(4-tert-butylphenoxy)-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]propanamide
CID 166179489
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
3-(difluoromethoxy)-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 7927406
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide?
The IUPAC name of N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide (CID 55986679) is N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide.
What is the SMILES notation for N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide?
The canonical SMILES for N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide is CC(Oc1ccccc1F)C(=O)NNC(=O)c1cccc(NC(=O)CCn2ccnc2)c1.
What is the InChIKey of N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide?
The InChIKey is LARILNLRKKVJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-15(32-19-8-3-2-7-18(19)23)21(30)26-27-22(31)16-5-4-6-17(13-16)25-20(29)9-11-28-12-10-24-14-28/h2-8,10,12-15H,9,11H2,1H3,(H,25,29)(H,26,30)(H,27,31).
What are the key properties of N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide?
N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide has a molecular weight of 439.45 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide is sourced from PubChem (CID 55986679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).