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

C23H25F2N3O3 — CID 52943269

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one
SMILESCOCCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C23H25F2N3O3/c1-28-20(29)23(27-22(28)26,17-10-12-19(13-11-17)31-21(24)25)18-9-6-8-16(15-18)7-4-3-5-14-30-2/h4,6-13,15,21H,3,5,14H2,1-2H3,(H2,26,27)/b7-4+/t23-/m1/s1
InChIKeyOFPOWFKJFLXISF-KURNWNDPSA-N
MW429.47 g/mol
LogP3.76
Rot. Bonds9

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one (PubChem CID 52943269) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one
PubChem CID52943269
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one
SMILESCOCCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C23H25F2N3O3/c1-28-20(29)23(27-22(28)26,17-10-12-19(13-11-17)31-21(24)25)18-9-6-8-16(15-18)7-4-3-5-14-30-2/h4,6-13,15,21H,3,5,14H2,1-2H3,(H2,26,27)/b7-4+/t23-/m1/s1
InChIKeyOFPOWFKJFLXISF-KURNWNDPSA-N
XLogP3.76
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one (CID 52943269) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one is COCCC/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)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one?
The InChIKey is OFPOWFKJFLXISF-KURNWNDPSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-28-20(29)23(27-22(28)26,17-10-12-19(13-11-17)31-21(24)25)18-9-6-8-16(15-18)7-4-3-5-14-30-2/h4,6-13,15,21H,3,5,14H2,1-2H3,(H2,26,27)/b7-4+/t23-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one has a molecular weight of 429.47 g/mol, XLogP of 3.76, 9 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)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52943269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).