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

C23H20Cl2FN3O2 — CID 90078148

IUPACN-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCCNc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C23H20Cl2FN3O2/c1-3-28-19-12-13(15-11-14(22(27)30)7-9-16(15)24)8-10-20(19)29(2)23(31)21-17(25)5-4-6-18(21)26/h4-12,28H,3H2,1-2H3,(H2,27,30)
InChIKeyPCGLJHHFYDCJBN-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.61
Rot. Bonds6

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

N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 90078148) has the molecular formula C23H20Cl2FN3O2 and a molecular weight of 460.34 g/mol. Its IUPAC name is N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID90078148
Molecular FormulaC23H20Cl2FN3O2
Molecular Weight460.34 g/mol
Exact Mass459.09
IUPAC NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCCNc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C23H20Cl2FN3O2/c1-3-28-19-12-13(15-11-14(22(27)30)7-9-16(15)24)8-10-20(19)29(2)23(31)21-17(25)5-4-6-18(21)26/h4-12,28H,3H2,1-2H3,(H2,27,30)
InChIKeyPCGLJHHFYDCJBN-UHFFFAOYSA-N
XLogP5.61
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 90078148) is N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is CCNc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is PCGLJHHFYDCJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O2/c1-3-28-19-12-13(15-11-14(22(27)30)7-9-16(15)24)8-10-20(19)29(2)23(31)21-17(25)5-4-6-18(21)26/h4-12,28H,3H2,1-2H3,(H2,27,30).
What are the key properties of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 460.34 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-carbamoyl-2-chlorophenyl)-2-(ethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 90078148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).