2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C20H19Cl2F3N2O3S — CID 1475477

IUPAC2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Oc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2F3N2O3S/c1-11(2)30-17-8-16(14(21)7-15(17)22)27-19(29)10-31-9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyIXESYQLFVYGDES-UHFFFAOYSA-N
MW495.35 g/mol
LogP6.11
Rot. Bonds8

About 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1475477) has the molecular formula C20H19Cl2F3N2O3S and a molecular weight of 495.35 g/mol. Its IUPAC name is 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1475477
Molecular FormulaC20H19Cl2F3N2O3S
Molecular Weight495.35 g/mol
Exact Mass494.04
IUPAC Name2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Oc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2F3N2O3S/c1-11(2)30-17-8-16(14(21)7-15(17)22)27-19(29)10-31-9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyIXESYQLFVYGDES-UHFFFAOYSA-N
XLogP6.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.35
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1475477) is 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)Oc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IXESYQLFVYGDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2O3S/c1-11(2)30-17-8-16(14(21)7-15(17)22)27-19(29)10-31-9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 495.35 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1475477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).