3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one

C21H21F5N4O2 — CID 168862898

IUPAC3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one
SMILESCCn1cc(Cn2cc(C)n(-c3cc(OCC4CC4(F)F)cc(C(F)(F)F)c3)c2=O)cn1
InChIInChI=1S/C21H21F5N4O2/c1-3-29-11-14(8-27-29)10-28-9-13(2)30(19(28)31)17-4-15(21(24,25)26)5-18(6-17)32-12-16-7-20(16,22)23/h4-6,8-9,11,16H,3,7,10,12H2,1-2H3
InChIKeyMAFVNGLWNPXNDF-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.26
Rot. Bonds7

About 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one

3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one (PubChem CID 168862898) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one.

Molecular Properties

Compound Name3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one
PubChem CID168862898
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one
SMILESCCn1cc(Cn2cc(C)n(-c3cc(OCC4CC4(F)F)cc(C(F)(F)F)c3)c2=O)cn1
InChIInChI=1S/C21H21F5N4O2/c1-3-29-11-14(8-27-29)10-28-9-13(2)30(19(28)31)17-4-15(21(24,25)26)5-18(6-17)32-12-16-7-20(16,22)23/h4-6,8-9,11,16H,3,7,10,12H2,1-2H3
InChIKeyMAFVNGLWNPXNDF-UHFFFAOYSA-N
XLogP4.26
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one?
The IUPAC name of 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one (CID 168862898) is 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one.
What is the SMILES notation for 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one?
The canonical SMILES for 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one is CCn1cc(Cn2cc(C)n(-c3cc(OCC4CC4(F)F)cc(C(F)(F)F)c3)c2=O)cn1.
What is the InChIKey of 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one?
The InChIKey is MAFVNGLWNPXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c1-3-29-11-14(8-27-29)10-28-9-13(2)30(19(28)31)17-4-15(21(24,25)26)5-18(6-17)32-12-16-7-20(16,22)23/h4-6,8-9,11,16H,3,7,10,12H2,1-2H3.
What are the key properties of 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one?
3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one has a molecular weight of 456.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,2-difluorocyclopropyl)methoxy]-5-(trifluoromethyl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one is sourced from PubChem (CID 168862898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).