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

C21H18F5N3O3 — CID 52948201

IUPAC(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)N=C1N
InChIInChI=1S/C21H18F5N3O3/c1-29-18(30)21(28-20(29)27,12-4-7-14(8-5-12)32-19(25)26)13-6-9-15(22)16(11-13)31-10-2-3-17(23)24/h3-9,11,19H,2,10H2,1H3,(H2,27,28)/t21-/m1/s1
InChIKeyLBGKTMHMJXSPFM-OAQYLSRUSA-N
MW455.38 g/mol
LogP4.01
Rot. Bonds8

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

(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 52948201) has the molecular formula C21H18F5N3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
PubChem CID52948201
Molecular FormulaC21H18F5N3O3
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC Name(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)N=C1N
InChIInChI=1S/C21H18F5N3O3/c1-29-18(30)21(28-20(29)27,12-4-7-14(8-5-12)32-19(25)26)13-6-9-15(22)16(11-13)31-10-2-3-17(23)24/h3-9,11,19H,2,10H2,1H3,(H2,27,28)/t21-/m1/s1
InChIKeyLBGKTMHMJXSPFM-OAQYLSRUSA-N
XLogP4.01
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (CID 52948201) is (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is LBGKTMHMJXSPFM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18F5N3O3/c1-29-18(30)21(28-20(29)27,12-4-7-14(8-5-12)32-19(25)26)13-6-9-15(22)16(11-13)31-10-2-3-17(23)24/h3-9,11,19H,2,10H2,1H3,(H2,27,28)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 455.38 g/mol, XLogP of 4.01, 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)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52948201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).