2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C18H13ClF3N3OS — CID 5079933

IUPAC2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3OS/c19-13-4-6-15(7-5-13)25-9-8-23-17(25)27-11-16(26)24-14-3-1-2-12(10-14)18(20,21)22/h1-10H,11H2,(H,24,26)
InChIKeyZONGSOUZMQTNRA-UHFFFAOYSA-N
MW411.84 g/mol
LogP5.28
Rot. Bonds5

About 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 5079933) has the molecular formula C18H13ClF3N3OS and a molecular weight of 411.84 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID5079933
Molecular FormulaC18H13ClF3N3OS
Molecular Weight411.84 g/mol
Exact Mass411.04
IUPAC Name2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3OS/c19-13-4-6-15(7-5-13)25-9-8-23-17(25)27-11-16(26)24-14-3-1-2-12(10-14)18(20,21)22/h1-10H,11H2,(H,24,26)
InChIKeyZONGSOUZMQTNRA-UHFFFAOYSA-N
XLogP5.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.84
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 5079933) is 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZONGSOUZMQTNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3OS/c19-13-4-6-15(7-5-13)25-9-8-23-17(25)27-11-16(26)24-14-3-1-2-12(10-14)18(20,21)22/h1-10H,11H2,(H,24,26).
What are the key properties of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 411.84 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5079933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).