(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one

C21H17F4N3O2 — CID 52949466

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C21H17F4N3O2/c1-12-10-14(6-8-17(12)30-19(24)25)21(18(29)28(2)20(26)27-21)15-5-7-16(23)13(11-15)4-3-9-22/h5-8,10-11,19H,9H2,1-2H3,(H2,26,27)/t21-/m1/s1
InChIKeyJSGHRZJQFUOCAI-OAQYLSRUSA-N
MW419.38 g/mol
LogP3.09
Rot. Bonds4

About (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52949466) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID52949466
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C21H17F4N3O2/c1-12-10-14(6-8-17(12)30-19(24)25)21(18(29)28(2)20(26)27-21)15-5-7-16(23)13(11-15)4-3-9-22/h5-8,10-11,19H,9H2,1-2H3,(H2,26,27)/t21-/m1/s1
InChIKeyJSGHRZJQFUOCAI-OAQYLSRUSA-N
XLogP3.09
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 52949466) is (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one is Cc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is JSGHRZJQFUOCAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-12-10-14(6-8-17(12)30-19(24)25)21(18(29)28(2)20(26)27-21)15-5-7-16(23)13(11-15)4-3-9-22/h5-8,10-11,19H,9H2,1-2H3,(H2,26,27)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 419.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52949466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).