3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide

C22H15ClF4N2O4 — CID 154700255

IUPAC3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccc(C(F)(F)F)c(C(N)=O)c2Oc2ccc(F)cc2Cl)cc1C(N)=O
InChIInChI=1S/C22H15ClF4N2O4/c1-32-16-6-2-10(8-13(16)20(28)30)12-4-5-14(22(25,26)27)18(21(29)31)19(12)33-17-7-3-11(24)9-15(17)23/h2-9H,1H3,(H2,28,30)(H2,29,31)
InChIKeyMHSPJPHKVUEBSQ-UHFFFAOYSA-N
MW482.82 g/mol
LogP5.16
Rot. Bonds6

About 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide

3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide (PubChem CID 154700255) has the molecular formula C22H15ClF4N2O4 and a molecular weight of 482.82 g/mol. Its IUPAC name is 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide
PubChem CID154700255
Molecular FormulaC22H15ClF4N2O4
Molecular Weight482.82 g/mol
Exact Mass482.07
IUPAC Name3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccc(C(F)(F)F)c(C(N)=O)c2Oc2ccc(F)cc2Cl)cc1C(N)=O
InChIInChI=1S/C22H15ClF4N2O4/c1-32-16-6-2-10(8-13(16)20(28)30)12-4-5-14(22(25,26)27)18(21(29)31)19(12)33-17-7-3-11(24)9-15(17)23/h2-9H,1H3,(H2,28,30)(H2,29,31)
InChIKeyMHSPJPHKVUEBSQ-UHFFFAOYSA-N
XLogP5.16
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide?
The IUPAC name of 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide (CID 154700255) is 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide is COc1ccc(-c2ccc(C(F)(F)F)c(C(N)=O)c2Oc2ccc(F)cc2Cl)cc1C(N)=O.
What is the InChIKey of 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide?
The InChIKey is MHSPJPHKVUEBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N2O4/c1-32-16-6-2-10(8-13(16)20(28)30)12-4-5-14(22(25,26)27)18(21(29)31)19(12)33-17-7-3-11(24)9-15(17)23/h2-9H,1H3,(H2,28,30)(H2,29,31).
What are the key properties of 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide?
3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide has a molecular weight of 482.82 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamoyl-4-methoxyphenyl)-2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 154700255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).