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

C22H21F2N3O3 — CID 52948174

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCOCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C22H21F2N3O3/c1-27-19(28)22(26-21(27)25,16-9-11-18(12-10-16)30-20(23)24)17-8-5-7-15(14-17)6-3-4-13-29-2/h5,7-12,14,20H,4,13H2,1-2H3,(H2,25,26)/t22-/m1/s1
InChIKeyTZGLGDNNNMVJMI-JOCHJYFZSA-N
MW413.42 g/mol
LogP2.71
Rot. Bonds6

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52948174) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID52948174
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCOCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C22H21F2N3O3/c1-27-19(28)22(26-21(27)25,16-9-11-18(12-10-16)30-20(23)24)17-8-5-7-15(14-17)6-3-4-13-29-2/h5,7-12,14,20H,4,13H2,1-2H3,(H2,25,26)/t22-/m1/s1
InChIKeyTZGLGDNNNMVJMI-JOCHJYFZSA-N
XLogP2.71
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 52948174) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one is COCCC#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]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is TZGLGDNNNMVJMI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-27-19(28)22(26-21(27)25,16-9-11-18(12-10-16)30-20(23)24)17-8-5-7-15(14-17)6-3-4-13-29-2/h5,7-12,14,20H,4,13H2,1-2H3,(H2,25,26)/t22-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 413.42 g/mol, XLogP of 2.71, 6 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-(4-methoxybut-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52948174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).