(5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

C21H21F4N3O2 — CID 52940973

IUPAC(5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(F)CCCF)c2)N=C1N
InChIInChI=1S/C21H21F4N3O2/c1-28-18(29)21(27-20(28)26,14-7-9-16(10-8-14)30-19(24)25)15-5-2-4-13(12-15)17(23)6-3-11-22/h2,4-5,7-10,12,17,19H,3,6,11H2,1H3,(H2,26,27)/t17?,21-/m1/s1
InChIKeyYLNRJQOYJWXWBO-FBLFFUNLSA-N
MW423.41 g/mol
LogP4.08
Rot. Bonds8

About (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 52940973) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
PubChem CID52940973
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name(5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(F)CCCF)c2)N=C1N
InChIInChI=1S/C21H21F4N3O2/c1-28-18(29)21(27-20(28)26,14-7-9-16(10-8-14)30-19(24)25)15-5-2-4-13(12-15)17(23)6-3-11-22/h2,4-5,7-10,12,17,19H,3,6,11H2,1H3,(H2,26,27)/t17?,21-/m1/s1
InChIKeyYLNRJQOYJWXWBO-FBLFFUNLSA-N
XLogP4.08
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (CID 52940973) is (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(F)CCCF)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is YLNRJQOYJWXWBO-FBLFFUNLSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-28-18(29)21(27-20(28)26,14-7-9-16(10-8-14)30-19(24)25)15-5-2-4-13(12-15)17(23)6-3-11-22/h2,4-5,7-10,12,17,19H,3,6,11H2,1H3,(H2,26,27)/t17?,21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 423.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[3-(1,4-difluorobutyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52940973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).