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

C21H18F3N3O2 — CID 52943292

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N
InChIInChI=1S/C21H18F3N3O2/c1-27-18(28)21(26-20(27)25,15-8-10-17(11-9-15)29-19(23)24)16-7-4-6-14(13-16)5-2-3-12-22/h4,6-11,13,19H,3,12H2,1H3,(H2,25,26)/t21-/m1/s1
InChIKeyONIZYHRXWWCZPM-OAQYLSRUSA-N
MW401.39 g/mol
LogP3.03
Rot. Bonds5

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52943292) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID52943292
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N
InChIInChI=1S/C21H18F3N3O2/c1-27-18(28)21(26-20(27)25,15-8-10-17(11-9-15)29-19(23)24)16-7-4-6-14(13-16)5-2-3-12-22/h4,6-11,13,19H,3,12H2,1H3,(H2,25,26)/t21-/m1/s1
InChIKeyONIZYHRXWWCZPM-OAQYLSRUSA-N
XLogP3.03
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 52943292) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is ONIZYHRXWWCZPM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-27-18(28)21(26-20(27)25,15-8-10-17(11-9-15)29-19(23)24)16-7-4-6-14(13-16)5-2-3-12-22/h4,6-11,13,19H,3,12H2,1H3,(H2,25,26)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 401.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52943292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).