(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one

C23H23F2N3O3 — CID 52944682

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCO)c2)N=C1N
InChIInChI=1S/C23H23F2N3O3/c1-28-20(30)23(27-22(28)26,17-10-12-19(13-11-17)31-21(24)25)18-9-6-8-16(15-18)7-4-2-3-5-14-29/h6,8-13,15,21,29H,2-3,5,14H2,1H3,(H2,26,27)/t23-/m1/s1
InChIKeyWBFOZABJJNJWHS-HSZRJFAPSA-N
MW427.45 g/mol
LogP2.83
Rot. Bonds7

About (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52944682) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID52944682
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCO)c2)N=C1N
InChIInChI=1S/C23H23F2N3O3/c1-28-20(30)23(27-22(28)26,17-10-12-19(13-11-17)31-21(24)25)18-9-6-8-16(15-18)7-4-2-3-5-14-29/h6,8-13,15,21,29H,2-3,5,14H2,1H3,(H2,26,27)/t23-/m1/s1
InChIKeyWBFOZABJJNJWHS-HSZRJFAPSA-N
XLogP2.83
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 52944411
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 25073048
2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-methylphenyl)imidazol-4-one;2-methylguanidine;hydrochloride
CID 158457531
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one
CID 67565324
2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159895842
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(2-methylbut-3-enoxy)phenyl]imidazol-4-one
CID 25127295
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(3-methylbut-3-enoxy)phenyl]imidazol-4-one
CID 25127296
2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
CID 25196989
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one
CID 52940974
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one
CID 25123320
N-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2,2,2-trichloroacetamide
CID 25124636
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2,5-difluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 52944484

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 52944682) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCO)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is WBFOZABJJNJWHS-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-28-20(30)23(27-22(28)26,17-10-12-19(13-11-17)31-21(24)25)18-9-6-8-16(15-18)7-4-2-3-5-14-29/h6,8-13,15,21,29H,2-3,5,14H2,1H3,(H2,26,27)/t23-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 427.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 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-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52944682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).