N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide

C25H23Cl2FN2O3 — CID 122182885

IUPACN-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCCCCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C25H23Cl2FN2O3/c1-3-4-12-33-22-14-15(17-13-16(24(29)31)8-10-18(17)26)9-11-21(22)30(2)25(32)23-19(27)6-5-7-20(23)28/h5-11,13-14H,3-4,12H2,1-2H3,(H2,29,31)
InChIKeyTVICZJJXQMKDFP-UHFFFAOYSA-N
MW489.37 g/mol
LogP6.35
Rot. Bonds8

About N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide

N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 122182885) has the molecular formula C25H23Cl2FN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID122182885
Molecular FormulaC25H23Cl2FN2O3
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC NameN-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCCCCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C25H23Cl2FN2O3/c1-3-4-12-33-22-14-15(17-13-16(24(29)31)8-10-18(17)26)9-11-21(22)30(2)25(32)23-19(27)6-5-7-20(23)28/h5-11,13-14H,3-4,12H2,1-2H3,(H2,29,31)
InChIKeyTVICZJJXQMKDFP-UHFFFAOYSA-N
XLogP6.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 122182885) is N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is CCCCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is TVICZJJXQMKDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O3/c1-3-4-12-33-22-14-15(17-13-16(24(29)31)8-10-18(17)26)9-11-21(22)30(2)25(32)23-19(27)6-5-7-20(23)28/h5-11,13-14H,3-4,12H2,1-2H3,(H2,29,31).
What are the key properties of N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 489.37 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butoxy-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 122182885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).