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

C23H19Cl2FN2O3 — CID 90077960

IUPACN-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C23H19Cl2FN2O3/c1-3-31-20-12-13(15-11-14(22(27)29)7-9-16(15)24)8-10-19(20)28(2)23(30)21-17(25)5-4-6-18(21)26/h4-12H,3H2,1-2H3,(H2,27,29)
InChIKeyZBGAMTOQZPXTMB-UHFFFAOYSA-N
MW461.32 g/mol
LogP5.57
Rot. Bonds6

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

N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 90077960) has the molecular formula C23H19Cl2FN2O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID90077960
Molecular FormulaC23H19Cl2FN2O3
Molecular Weight461.32 g/mol
Exact Mass460.08
IUPAC NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C23H19Cl2FN2O3/c1-3-31-20-12-13(15-11-14(22(27)29)7-9-16(15)24)8-10-19(20)28(2)23(30)21-17(25)5-4-6-18(21)26/h4-12H,3H2,1-2H3,(H2,27,29)
InChIKeyZBGAMTOQZPXTMB-UHFFFAOYSA-N
XLogP5.57
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.32
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 90077960) is N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide is CCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is ZBGAMTOQZPXTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN2O3/c1-3-31-20-12-13(15-11-14(22(27)29)7-9-16(15)24)8-10-19(20)28(2)23(30)21-17(25)5-4-6-18(21)26/h4-12H,3H2,1-2H3,(H2,27,29).
What are the key properties of N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 461.32 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 90077960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).