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

C21H18F3N3O3 — CID 52940942

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCOCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C21H18F3N3O3/c1-27-18(28)21(26-20(27)25,14-5-8-16(9-6-14)30-19(23)24)15-7-10-17(22)13(12-15)4-3-11-29-2/h5-10,12,19H,11H2,1-2H3,(H2,25,26)/t21-/m1/s1
InChIKeyQUWFPNGUYZNWOB-OAQYLSRUSA-N
MW417.39 g/mol
LogP2.46
Rot. Bonds5

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52940942) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID52940942
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCOCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C21H18F3N3O3/c1-27-18(28)21(26-20(27)25,14-5-8-16(9-6-14)30-19(23)24)15-7-10-17(22)13(12-15)4-3-11-29-2/h5-10,12,19H,11H2,1-2H3,(H2,25,26)/t21-/m1/s1
InChIKeyQUWFPNGUYZNWOB-OAQYLSRUSA-N
XLogP2.46
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 52940942) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one is COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is QUWFPNGUYZNWOB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-27-18(28)21(26-20(27)25,14-5-8-16(9-6-14)30-19(23)24)15-7-10-17(22)13(12-15)4-3-11-29-2/h5-10,12,19H,11H2,1-2H3,(H2,25,26)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 417.39 g/mol, XLogP of 2.46, 5 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-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52940942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).