N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

C22H19Cl2FN2O3 — CID 112764329

IUPACN-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2FN2O3/c1-13(15-11-18(25)17(24)12-16(15)23)26-21(28)19(10-14-6-3-2-4-7-14)27-22(29)20-8-5-9-30-20/h2-9,11-13,19H,10H2,1H3,(H,26,28)(H,27,29)
InChIKeySLCJIWKLLJHZJZ-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.94
Rot. Bonds7

About N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (PubChem CID 112764329) has the molecular formula C22H19Cl2FN2O3 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
PubChem CID112764329
Molecular FormulaC22H19Cl2FN2O3
Molecular Weight449.31 g/mol
Exact Mass448.08
IUPAC NameN-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2FN2O3/c1-13(15-11-18(25)17(24)12-16(15)23)26-21(28)19(10-14-6-3-2-4-7-14)27-22(29)20-8-5-9-30-20/h2-9,11-13,19H,10H2,1H3,(H,26,28)(H,27,29)
InChIKeySLCJIWKLLJHZJZ-UHFFFAOYSA-N
XLogP4.94
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9232204
N-[1-(3-chloro-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46508069
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 51937998
3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119220848
N-[1-oxo-3-phenyl-1-(1-pyridin-4-ylethylamino)propan-2-yl]furan-2-carboxamide
CID 78775920
N-[1-(5-methylhexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 78768077
N-[(2R)-1-[2-(2-methylpropanoylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31011970
2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119223465
N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 84968457
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
N-[1-[3-chloro-4-(2-methylpropoxy)anilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46600099
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (CID 112764329) is N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The InChIKey is SLCJIWKLLJHZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O3/c1-13(15-11-18(25)17(24)12-16(15)23)26-21(28)19(10-14-6-3-2-4-7-14)27-22(29)20-8-5-9-30-20/h2-9,11-13,19H,10H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide has a molecular weight of 449.31 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 112764329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).