2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide

C23H20Cl2FN3O2 — CID 42702736

IUPAC2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
SMILESO=C(NCCCN(C(=O)Nc1cccc(Cl)c1)c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C23H20Cl2FN3O2/c24-16-5-3-6-18(15-16)28-23(31)29(19-11-9-17(26)10-12-19)14-4-13-27-22(30)20-7-1-2-8-21(20)25/h1-3,5-12,15H,4,13-14H2,(H,27,30)(H,28,31)
InChIKeyDFCFWENSYHGROE-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.99
Rot. Bonds7

About 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide

2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide (PubChem CID 42702736) has the molecular formula C23H20Cl2FN3O2 and a molecular weight of 460.34 g/mol. Its IUPAC name is 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
PubChem CID42702736
Molecular FormulaC23H20Cl2FN3O2
Molecular Weight460.34 g/mol
Exact Mass459.09
IUPAC Name2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
SMILESO=C(NCCCN(C(=O)Nc1cccc(Cl)c1)c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C23H20Cl2FN3O2/c24-16-5-3-6-18(15-16)28-23(31)29(19-11-9-17(26)10-12-19)14-4-13-27-22(30)20-7-1-2-8-21(20)25/h1-3,5-12,15H,4,13-14H2,(H,27,30)(H,28,31)
InChIKeyDFCFWENSYHGROE-UHFFFAOYSA-N
XLogP5.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]naphthalene-1-carboxamide
CID 42702747
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752
3-(3-chlorophenyl)-1-[3-[(3-chlorophenyl)carbamoylamino]propyl]-1-(4-methoxyphenyl)urea
CID 3618741
N-[2-(N-acetyl-4-fluoroanilino)ethyl]-2-chlorobenzamide
CID 113059321
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
CID 42705924
2,4-dichloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 5000585
4-ethyl-N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]benzamide
CID 42704534
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967
3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 42705604
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide (CID 42702736) is 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide is O=C(NCCCN(C(=O)Nc1cccc(Cl)c1)c1ccc(F)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide?
The InChIKey is DFCFWENSYHGROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O2/c24-16-5-3-6-18(15-16)28-23(31)29(19-11-9-17(26)10-12-19)14-4-13-27-22(30)20-7-1-2-8-21(20)25/h1-3,5-12,15H,4,13-14H2,(H,27,30)(H,28,31).
What are the key properties of 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide?
2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide has a molecular weight of 460.34 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide is sourced from PubChem (CID 42702736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).