3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide

C12H13F6N3O2 — CID 143872102

IUPAC3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide
SMILESCn1cc(CCNC(=O)CC(F)(F)F)nc1C(=O)CC(F)(F)F
InChIInChI=1S/C12H13F6N3O2/c1-21-6-7(2-3-19-9(23)5-12(16,17)18)20-10(21)8(22)4-11(13,14)15/h6H,2-5H2,1H3,(H,19,23)
InChIKeyXRSYRKRXOXARAH-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.17
Rot. Bonds6

About 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide

3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide (PubChem CID 143872102) has the molecular formula C12H13F6N3O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide
PubChem CID143872102
Molecular FormulaC12H13F6N3O2
Molecular Weight345.24 g/mol
Exact Mass345.09
IUPAC Name3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide
SMILESCn1cc(CCNC(=O)CC(F)(F)F)nc1C(=O)CC(F)(F)F
InChIInChI=1S/C12H13F6N3O2/c1-21-6-7(2-3-19-9(23)5-12(16,17)18)20-10(21)8(22)4-11(13,14)15/h6H,2-5H2,1H3,(H,19,23)
InChIKeyXRSYRKRXOXARAH-UHFFFAOYSA-N
XLogP2.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide (CID 143872102) is 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide is Cn1cc(CCNC(=O)CC(F)(F)F)nc1C(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide?
The InChIKey is XRSYRKRXOXARAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3O2/c1-21-6-7(2-3-19-9(23)5-12(16,17)18)20-10(21)8(22)4-11(13,14)15/h6H,2-5H2,1H3,(H,19,23).
What are the key properties of 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide?
3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide has a molecular weight of 345.24 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-[1-methyl-2-(3,3,3-trifluoropropanoyl)imidazol-4-yl]ethyl]propanamide is sourced from PubChem (CID 143872102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).