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

C21H19F2N3O3 — CID 52943302

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCO)c2)N=C1N
InChIInChI=1S/C21H19F2N3O3/c1-26-18(28)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-4-6-14(13-16)5-2-3-12-27/h4,6-11,13,19,27H,3,12H2,1H3,(H2,24,25)/t21-/m1/s1
InChIKeyKMESKSVXSOFRDY-OAQYLSRUSA-N
MW399.40 g/mol
LogP2.05
Rot. Bonds5

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52943302) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID52943302
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCO)c2)N=C1N
InChIInChI=1S/C21H19F2N3O3/c1-26-18(28)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-4-6-14(13-16)5-2-3-12-27/h4,6-11,13,19,27H,3,12H2,1H3,(H2,24,25)/t21-/m1/s1
InChIKeyKMESKSVXSOFRDY-OAQYLSRUSA-N
XLogP2.05
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 52943302) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCO)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is KMESKSVXSOFRDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-26-18(28)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-4-6-14(13-16)5-2-3-12-27/h4,6-11,13,19,27H,3,12H2,1H3,(H2,24,25)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 399.40 g/mol, XLogP of 2.05, 5 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-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52943302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).