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

C21H21F2N3O3 — CID 52950209

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one
SMILESCOC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H21F2N3O3/c1-26-18(27)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-3-5-14(13-16)6-4-12-28-2/h3-11,13,19H,12H2,1-2H3,(H2,24,25)/b6-4+/t21-/m1/s1
InChIKeyMXYBHZMUJGWLNJ-KOXUSJRISA-N
MW401.41 g/mol
LogP2.98
Rot. Bonds7

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one (PubChem CID 52950209) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one
PubChem CID52950209
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one
SMILESCOC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H21F2N3O3/c1-26-18(27)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-3-5-14(13-16)6-4-12-28-2/h3-11,13,19H,12H2,1-2H3,(H2,24,25)/b6-4+/t21-/m1/s1
InChIKeyMXYBHZMUJGWLNJ-KOXUSJRISA-N
XLogP2.98
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one (CID 52950209) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one is COC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one?
The InChIKey is MXYBHZMUJGWLNJ-KOXUSJRISA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-26-18(27)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-3-5-14(13-16)6-4-12-28-2/h3-11,13,19H,12H2,1-2H3,(H2,24,25)/b6-4+/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one has a molecular weight of 401.41 g/mol, XLogP of 2.98, 7 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-[3-[(E)-3-methoxyprop-1-enyl]phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52950209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).