2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one

C17H20F6N4O — CID 174532812

IUPAC2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one
SMILESCCn1c(C(C)C(=O)C(C)c2cnc(C(F)(F)F)n2CC)cnc1C(F)(F)F
InChIInChI=1S/C17H20F6N4O/c1-5-26-11(7-24-14(26)16(18,19)20)9(3)13(28)10(4)12-8-25-15(17(21,22)23)27(12)6-2/h7-10H,5-6H2,1-4H3
InChIKeyGAORCHWBTOIPPJ-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.63
Rot. Bonds6

About 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one

2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one (PubChem CID 174532812) has the molecular formula C17H20F6N4O and a molecular weight of 410.36 g/mol. Its IUPAC name is 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one
PubChem CID174532812
Molecular FormulaC17H20F6N4O
Molecular Weight410.36 g/mol
Exact Mass410.15
IUPAC Name2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one
SMILESCCn1c(C(C)C(=O)C(C)c2cnc(C(F)(F)F)n2CC)cnc1C(F)(F)F
InChIInChI=1S/C17H20F6N4O/c1-5-26-11(7-24-14(26)16(18,19)20)9(3)13(28)10(4)12-8-25-15(17(21,22)23)27(12)6-2/h7-10H,5-6H2,1-4H3
InChIKeyGAORCHWBTOIPPJ-UHFFFAOYSA-N
XLogP4.63
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one?
The IUPAC name of 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one (CID 174532812) is 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one is CCn1c(C(C)C(=O)C(C)c2cnc(C(F)(F)F)n2CC)cnc1C(F)(F)F.
What is the InChIKey of 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one?
The InChIKey is GAORCHWBTOIPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N4O/c1-5-26-11(7-24-14(26)16(18,19)20)9(3)13(28)10(4)12-8-25-15(17(21,22)23)27(12)6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one?
2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one has a molecular weight of 410.36 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pentan-3-one is sourced from PubChem (CID 174532812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).