2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one

C18H16F5N3O2 — CID 118654988

IUPAC2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one
SMILESCc1cc(C2(C3=CC(F)C(F)C(F)=C3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C18H16F5N3O2/c1-8-5-9(3-4-13(8)28-16(22)23)18(15(27)26(2)17(24)25-18)10-6-11(19)14(21)12(20)7-10/h3-7,11,14,16H,1-2H3,(H2,24,25)
InChIKeyLEFMUVVAVFUEOB-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.05
Rot. Bonds4

About 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one

2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one (PubChem CID 118654988) has the molecular formula C18H16F5N3O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one
PubChem CID118654988
Molecular FormulaC18H16F5N3O2
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one
SMILESCc1cc(C2(C3=CC(F)C(F)C(F)=C3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C18H16F5N3O2/c1-8-5-9(3-4-13(8)28-16(22)23)18(15(27)26(2)17(24)25-18)10-6-11(19)14(21)12(20)7-10/h3-7,11,14,16H,1-2H3,(H2,24,25)
InChIKeyLEFMUVVAVFUEOB-UHFFFAOYSA-N
XLogP3.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(1-methylpyrazol-4-yl)imidazol-4-one
CID 138468759
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(2-fluoroethoxy)phenyl]-3-methylimidazol-4-one
CID 25069565
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(2-fluoro-5-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one
CID 153339163
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 25073048
2-amino-5-[4-(difluoromethoxy)-3-ethylphenyl]-5-[4-fluoro-3-(fluoromethyl)phenyl]-3-methylimidazol-4-one
CID 71032909
2-amino-5-[4-(1-fluoroethoxy)-3-methylphenyl]-3-methyl-5-(2-prop-1-ynyl-4-pyridinyl)imidazol-4-one
CID 158814290
(5R)-2-amino-5-[4-(difluoromethoxy)-3-ethenylphenyl]-3-methyl-5-phenylimidazol-4-one
CID 69002381
2-amino-5-[4-(difluoromethoxy)-3-propylphenyl]-3-methyl-5-phenylimidazol-4-one
CID 25071168
2-amino-5-[4-(difluoromethoxy)-3-(2-fluoroethyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 25073051
2-amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
CID 159678224
2-amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne
CID 157258797
(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
CID 160958119

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one?
The IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one (CID 118654988) is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one?
The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one is Cc1cc(C2(C3=CC(F)C(F)C(F)=C3)N=C(N)N(C)C2=O)ccc1OC(F)F.
What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one?
The InChIKey is LEFMUVVAVFUEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N3O2/c1-8-5-9(3-4-13(8)28-16(22)23)18(15(27)26(2)17(24)25-18)10-6-11(19)14(21)12(20)7-10/h3-7,11,14,16H,1-2H3,(H2,24,25).
What are the key properties of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one?
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one has a molecular weight of 401.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one is sourced from PubChem (CID 118654988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).