N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide

C21H22F2N4O3 — CID 55736984

IUPACN-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(CCNC(=O)c1ccc(F)cc1F)Nc1ccccc1NC(=O)N1CCCC1
InChIInChI=1S/C21H22F2N4O3/c22-14-7-8-15(16(23)13-14)20(29)24-10-9-19(28)25-17-5-1-2-6-18(17)26-21(30)27-11-3-4-12-27/h1-2,5-8,13H,3-4,9-12H2,(H,24,29)(H,25,28)(H,26,30)
InChIKeyXTSPHRVWHIODHS-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.35
Rot. Bonds6

About N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide

N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 55736984) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide
PubChem CID55736984
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC NameN-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(CCNC(=O)c1ccc(F)cc1F)Nc1ccccc1NC(=O)N1CCCC1
InChIInChI=1S/C21H22F2N4O3/c22-14-7-8-15(16(23)13-14)20(29)24-10-9-19(28)25-17-5-1-2-6-18(17)26-21(30)27-11-3-4-12-27/h1-2,5-8,13H,3-4,9-12H2,(H,24,29)(H,25,28)(H,26,30)
InChIKeyXTSPHRVWHIODHS-UHFFFAOYSA-N
XLogP3.35
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-N-[3-(2-hydroxyanilino)-3-oxopropyl]benzamide
CID 51314532
N-[3-[2-(cyclopentylcarbamoyl)anilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 30670029
2,4-difluoro-N-[3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]propyl]benzamide
CID 41492581
2,4-difluoro-N-[3-oxo-3-(3-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 30668165
2,4-difluoro-N-[3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 30457128
N-[3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxopropyl]-2,4-difluorobenzamide
CID 30489420
2-chloro-N-[3-(2,4-difluoroanilino)-3-oxopropyl]-4-fluorobenzamide
CID 55753021
N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
CID 134043041
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316161
2,4-difluoro-N-[3-(2-methyl-5-methylsulfonylanilino)-3-oxopropyl]benzamide
CID 26811616
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]thiophene-2-carboxylate
CID 30670553
2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
CID 24596743

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide (CID 55736984) is N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide is O=C(CCNC(=O)c1ccc(F)cc1F)Nc1ccccc1NC(=O)N1CCCC1.
What is the InChIKey of N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is XTSPHRVWHIODHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c22-14-7-8-15(16(23)13-14)20(29)24-10-9-19(28)25-17-5-1-2-6-18(17)26-21(30)27-11-3-4-12-27/h1-2,5-8,13H,3-4,9-12H2,(H,24,29)(H,25,28)(H,26,30).
What are the key properties of N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide?
N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 55736984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).