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

C23H16Cl2F4N2O3 — CID 72721388

IUPACN-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIInChI=1S/C23H16Cl2F4N2O3/c1-31(22(33)20-16(25)3-2-4-17(20)26)18-8-6-12(10-19(18)34-11-23(27,28)29)14-9-13(21(30)32)5-7-15(14)24/h2-10H,11H2,1H3,(H2,30,32)
InChIKeyNVMQCZDBIJGVBJ-UHFFFAOYSA-N
MW515.29 g/mol
LogP6.12
Rot. Bonds6

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

N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 72721388) has the molecular formula C23H16Cl2F4N2O3 and a molecular weight of 515.29 g/mol. Its IUPAC name is N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID72721388
Molecular FormulaC23H16Cl2F4N2O3
Molecular Weight515.29 g/mol
Exact Mass514.05
IUPAC NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIInChI=1S/C23H16Cl2F4N2O3/c1-31(22(33)20-16(25)3-2-4-17(20)26)18-8-6-12(10-19(18)34-11-23(27,28)29)14-9-13(21(30)32)5-7-15(14)24/h2-10H,11H2,1H3,(H2,30,32)
InChIKeyNVMQCZDBIJGVBJ-UHFFFAOYSA-N
XLogP6.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.29
LogP ≤ 56.12
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-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 72721388) is N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F.
What is the InChIKey of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is NVMQCZDBIJGVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F4N2O3/c1-31(22(33)20-16(25)3-2-4-17(20)26)18-8-6-12(10-19(18)34-11-23(27,28)29)14-9-13(21(30)32)5-7-15(14)24/h2-10H,11H2,1H3,(H2,30,32).
What are the key properties of N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 515.29 g/mol, XLogP of 6.12, 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-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 72721388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).