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

C22H19F4N3O2 — CID 52948140

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
InChIInChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1
InChIKeyZSIZOKHLIKKQIV-JOCHJYFZSA-N
MW433.41 g/mol
LogP3.56
Rot. Bonds6

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52948140) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID52948140
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
InChIInChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1
InChIKeyZSIZOKHLIKKQIV-JOCHJYFZSA-N
XLogP3.56
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 52948140) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is ZSIZOKHLIKKQIV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 433.41 g/mol, XLogP of 3.56, 6 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)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52948140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).