2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C14H22F3N3OS — CID 78797911

IUPAC2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC1=C(N(C(=N1)SC(C)C(=O)NCC(F)(F)F)CC(C)C)C
InChIInChI=1S/C14H22F3N3OS/c1-8(2)6-20-10(4)9(3)19-13(20)22-11(5)12(21)18-7-14(15,16)17/h8,11H,6-7H2,1-5H3,(H,18,21)
InChIKeyFLFABOJCMJXCAG-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.80
Rot. Bonds6

About 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78797911) has the molecular formula C14H22F3N3OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78797911
Molecular FormulaC14H22F3N3OS
Molecular Weight337.41 g/mol
Exact Mass337.14
IUPAC Name2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC1=C(N(C(=N1)SC(C)C(=O)NCC(F)(F)F)CC(C)C)C
InChIInChI=1S/C14H22F3N3OS/c1-8(2)6-20-10(4)9(3)19-13(20)22-11(5)12(21)18-7-14(15,16)17/h8,11H,6-7H2,1-5H3,(H,18,21)
InChIKeyFLFABOJCMJXCAG-UHFFFAOYSA-N
XLogP3.80
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity379

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 78797911) is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CC1=C(N(C(=N1)SC(C)C(=O)NCC(F)(F)F)CC(C)C)C.
What is the InChIKey of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is FLFABOJCMJXCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3OS/c1-8(2)6-20-10(4)9(3)19-13(20)22-11(5)12(21)18-7-14(15,16)17/h8,11H,6-7H2,1-5H3,(H,18,21).
What are the key properties of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 337.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78797911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).