2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C21H24F3N3OS — CID 112810940

IUPAC2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCc1nc(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n(CC(C)C)c1C
InChIInChI=1S/C21H24F3N3OS/c1-14(2)12-27-16(4)15(3)26-20(27)29-13-19(28)25-10-6-8-17-7-5-9-18(11-17)21(22,23)24/h5,7,9,11,14H,10,12-13H2,1-4H3,(H,25,28)
InChIKeyFDRLNOJJPXMQIF-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.43
Rot. Bonds6

About 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 112810940) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID112810940
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCc1nc(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n(CC(C)C)c1C
InChIInChI=1S/C21H24F3N3OS/c1-14(2)12-27-16(4)15(3)26-20(27)29-13-19(28)25-10-6-8-17-7-5-9-18(11-17)21(22,23)24/h5,7,9,11,14H,10,12-13H2,1-4H3,(H,25,28)
InChIKeyFDRLNOJJPXMQIF-UHFFFAOYSA-N
XLogP4.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 112810940) is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is Cc1nc(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n(CC(C)C)c1C.
What is the InChIKey of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is FDRLNOJJPXMQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-14(2)12-27-16(4)15(3)26-20(27)29-13-19(28)25-10-6-8-17-7-5-9-18(11-17)21(22,23)24/h5,7,9,11,14H,10,12-13H2,1-4H3,(H,25,28).
What are the key properties of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 112810940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).