N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide

C23H20Cl2FN3O2 — CID 42705688

IUPACN-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide
SMILESO=C(NCCCN(C(=O)c1ccc(F)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2FN3O2/c24-20-12-11-18(15-21(20)25)28-23(31)27-13-4-14-29(19-5-2-1-3-6-19)22(30)16-7-9-17(26)10-8-16/h1-3,5-12,15H,4,13-14H2,(H2,27,28,31)
InChIKeyUHWPGAHFQYVAOL-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.99
Rot. Bonds7

About N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide

N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide (PubChem CID 42705688) has the molecular formula C23H20Cl2FN3O2 and a molecular weight of 460.34 g/mol. Its IUPAC name is N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide.

Molecular Properties

Compound NameN-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide
PubChem CID42705688
Molecular FormulaC23H20Cl2FN3O2
Molecular Weight460.34 g/mol
Exact Mass459.09
IUPAC NameN-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide
SMILESO=C(NCCCN(C(=O)c1ccc(F)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2FN3O2/c24-20-12-11-18(15-21(20)25)28-23(31)27-13-4-14-29(19-5-2-1-3-6-19)22(30)16-7-9-17(26)10-8-16/h1-3,5-12,15H,4,13-14H2,(H2,27,28,31)
InChIKeyUHWPGAHFQYVAOL-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

2-chloro-N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42706747
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
CID 42705924
4-fluoro-N-[3-[(2-methylphenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705698
1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42704685
4-chloro-N-[3-[(2-fluorophenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705306
4-chloro-N-[3-[(4-ethylphenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705311
3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea
CID 42705928
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
N-[3-(cyclobutanecarbonylamino)propyl]-4-fluoro-N-phenylbenzamide
CID 42705684
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
3,4-dichloro-N-[2-(N-(4-chlorobenzoyl)-4-fluoroanilino)ethyl]benzamide
CID 42708642

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide?
The IUPAC name of N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide (CID 42705688) is N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide.
What is the SMILES notation for N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide?
The canonical SMILES for N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide is O=C(NCCCN(C(=O)c1ccc(F)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide?
The InChIKey is UHWPGAHFQYVAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O2/c24-20-12-11-18(15-21(20)25)28-23(31)27-13-4-14-29(19-5-2-1-3-6-19)22(30)16-7-9-17(26)10-8-16/h1-3,5-12,15H,4,13-14H2,(H2,27,28,31).
What are the key properties of N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide?
N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide 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 N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide is sourced from PubChem (CID 42705688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).