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

C25H24Cl2FN3O2 — CID 122182887

IUPACN-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCCN(CC)c1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C25H24Cl2FN3O2/c1-4-31(5-2)22-14-15(17-13-16(24(29)32)9-11-18(17)26)10-12-21(22)30(3)25(33)23-19(27)7-6-8-20(23)28/h6-14H,4-5H2,1-3H3,(H2,29,32)
InChIKeyBFXMLIHZVKUYSK-UHFFFAOYSA-N
MW488.39 g/mol
LogP6.02
Rot. Bonds7

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

N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 122182887) has the molecular formula C25H24Cl2FN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID122182887
Molecular FormulaC25H24Cl2FN3O2
Molecular Weight488.39 g/mol
Exact Mass487.12
IUPAC NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCCN(CC)c1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C25H24Cl2FN3O2/c1-4-31(5-2)22-14-15(17-13-16(24(29)32)9-11-18(17)26)10-12-21(22)30(3)25(33)23-19(27)7-6-8-20(23)28/h6-14H,4-5H2,1-3H3,(H2,29,32)
InChIKeyBFXMLIHZVKUYSK-UHFFFAOYSA-N
XLogP6.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.02
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-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 122182887) is N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is CCN(CC)c1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is BFXMLIHZVKUYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O2/c1-4-31(5-2)22-14-15(17-13-16(24(29)32)9-11-18(17)26)10-12-21(22)30(3)25(33)23-19(27)7-6-8-20(23)28/h6-14H,4-5H2,1-3H3,(H2,29,32).
What are the key properties of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[4-(5-carbamoyl-2-chlorophenyl)-2-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 488.39 g/mol, XLogP of 6.02, 7 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-(diethylamino)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 122182887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).