(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one

C22H21F2N3O2 — CID 52940810

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one
SMILESCCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C22H21F2N3O2/c1-3-4-5-7-15-8-6-9-17(14-15)22(19(28)27(2)21(25)26-22)16-10-12-18(13-11-16)29-20(23)24/h6,8-14,20H,3-4H2,1-2H3,(H2,25,26)/t22-/m1/s1
InChIKeyGRSRJXGZMHCKBH-JOCHJYFZSA-N
MW397.43 g/mol
LogP3.47
Rot. Bonds5

About (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one (PubChem CID 52940810) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one
PubChem CID52940810
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one
SMILESCCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C22H21F2N3O2/c1-3-4-5-7-15-8-6-9-17(14-15)22(19(28)27(2)21(25)26-22)16-10-12-18(13-11-16)29-20(23)24/h6,8-14,20H,3-4H2,1-2H3,(H2,25,26)/t22-/m1/s1
InChIKeyGRSRJXGZMHCKBH-JOCHJYFZSA-N
XLogP3.47
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one (CID 52940810) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one is CCCC#Cc1cccc([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]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one?
The InChIKey is GRSRJXGZMHCKBH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-3-4-5-7-15-8-6-9-17(14-15)22(19(28)27(2)21(25)26-22)16-10-12-18(13-11-16)29-20(23)24/h6,8-14,20H,3-4H2,1-2H3,(H2,25,26)/t22-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one has a molecular weight of 397.43 g/mol, XLogP of 3.47, 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]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one is sourced from PubChem (CID 52940810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).