(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

C21H19F4N3O3 — CID 52949465

IUPAC(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)N=C1N
InChIInChI=1S/C21H19F4N3O3/c1-28-18(29)21(27-20(28)26,13-7-9-15(10-8-13)31-19(24)25)14-4-2-5-16(12-14)30-11-3-6-17(22)23/h2,4-10,12,19H,3,11H2,1H3,(H2,26,27)/t21-/m1/s1
InChIKeyUHWBHOZJAQBPJW-OAQYLSRUSA-N
MW437.39 g/mol
LogP3.87
Rot. Bonds8

About (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 52949465) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
PubChem CID52949465
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)N=C1N
InChIInChI=1S/C21H19F4N3O3/c1-28-18(29)21(27-20(28)26,13-7-9-15(10-8-13)31-19(24)25)14-4-2-5-16(12-14)30-11-3-6-17(22)23/h2,4-10,12,19H,3,11H2,1H3,(H2,26,27)/t21-/m1/s1
InChIKeyUHWBHOZJAQBPJW-OAQYLSRUSA-N
XLogP3.87
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (CID 52949465) is (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is UHWBHOZJAQBPJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-28-18(29)21(27-20(28)26,13-7-9-15(10-8-13)31-19(24)25)14-4-2-5-16(12-14)30-11-3-6-17(22)23/h2,4-10,12,19H,3,11H2,1H3,(H2,26,27)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 437.39 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52949465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).