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

C21H21F4N3O3 — CID 52949543

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCCF)c2)N=C1N
InChIInChI=1S/C21H21F4N3O3/c1-28-18(29)21(27-20(28)26,13-4-7-15(8-5-13)31-19(24)25)14-6-9-16(23)17(12-14)30-11-3-2-10-22/h4-9,12,19H,2-3,10-11H2,1H3,(H2,26,27)/t21-/m1/s1
InChIKeyVRIMUGPJBNOXQZ-OAQYLSRUSA-N
MW439.41 g/mol
LogP3.59
Rot. Bonds9

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 52949543) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one
PubChem CID52949543
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCCF)c2)N=C1N
InChIInChI=1S/C21H21F4N3O3/c1-28-18(29)21(27-20(28)26,13-4-7-15(8-5-13)31-19(24)25)14-6-9-16(23)17(12-14)30-11-3-2-10-22/h4-9,12,19H,2-3,10-11H2,1H3,(H2,26,27)/t21-/m1/s1
InChIKeyVRIMUGPJBNOXQZ-OAQYLSRUSA-N
XLogP3.59
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.59
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-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one (CID 52949543) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCCF)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is VRIMUGPJBNOXQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21F4N3O3/c1-28-18(29)21(27-20(28)26,13-4-7-15(8-5-13)31-19(24)25)14-6-9-16(23)17(12-14)30-11-3-2-10-22/h4-9,12,19H,2-3,10-11H2,1H3,(H2,26,27)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 439.41 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobutoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52949543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).