4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide

C24H21ClF3N3O2 — CID 42701967

IUPAC4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
SMILESO=C(NCCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF3N3O2/c25-19-12-10-17(11-13-19)22(32)29-14-5-15-31(21-8-2-1-3-9-21)23(33)30-20-7-4-6-18(16-20)24(26,27)28/h1-4,6-13,16H,5,14-15H2,(H,29,32)(H,30,33)
InChIKeyPLXKNIRSEMAOPB-UHFFFAOYSA-N
MW475.90 g/mol
LogP6.22
Rot. Bonds7

About 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide

4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide (PubChem CID 42701967) has the molecular formula C24H21ClF3N3O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
PubChem CID42701967
Molecular FormulaC24H21ClF3N3O2
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
SMILESO=C(NCCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF3N3O2/c25-19-12-10-17(11-13-19)22(32)29-14-5-15-31(21-8-2-1-3-9-21)23(33)30-20-7-4-6-18(16-20)24(26,27)28/h1-4,6-13,16H,5,14-15H2,(H,29,32)(H,30,33)
InChIKeyPLXKNIRSEMAOPB-UHFFFAOYSA-N
XLogP6.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 56.22
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

4-chloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 42702821
2,4-dichloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 5000585
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
4-chloro-N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzamide
CID 7900650
3-chloro-2,2-dimethyl-N-[3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]propanamide
CID 42701910
4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700558
3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
CID 42700426
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
4-chloro-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 2992727
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42702313
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide (CID 42701967) is 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide is O=C(NCCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide?
The InChIKey is PLXKNIRSEMAOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2/c25-19-12-10-17(11-13-19)22(32)29-14-5-15-31(21-8-2-1-3-9-21)23(33)30-20-7-4-6-18(16-20)24(26,27)28/h1-4,6-13,16H,5,14-15H2,(H,29,32)(H,30,33).
What are the key properties of 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide?
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide has a molecular weight of 475.90 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide is sourced from PubChem (CID 42701967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).