(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one

C23H22F3N3O2 — CID 52948154

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
InChIInChI=1S/C23H22F3N3O2/c1-29-20(30)23(28-22(29)27,17-10-12-19(13-11-17)31-21(25)26)18-9-6-8-16(15-18)7-4-2-3-5-14-24/h6,8-13,15,21H,2-3,5,14H2,1H3,(H2,27,28)/t23-/m1/s1
InChIKeyGABMJOBOOPAAAJ-HSZRJFAPSA-N
MW429.44 g/mol
LogP3.81
Rot. Bonds7

About (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52948154) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID52948154
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
InChIInChI=1S/C23H22F3N3O2/c1-29-20(30)23(28-22(29)27,17-10-12-19(13-11-17)31-21(25)26)18-9-6-8-16(15-18)7-4-2-3-5-14-24/h6,8-13,15,21H,2-3,5,14H2,1H3,(H2,27,28)/t23-/m1/s1
InChIKeyGABMJOBOOPAAAJ-HSZRJFAPSA-N
XLogP3.81
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 52948154) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is GABMJOBOOPAAAJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-29-20(30)23(28-22(29)27,17-10-12-19(13-11-17)31-21(25)26)18-9-6-8-16(15-18)7-4-2-3-5-14-24/h6,8-13,15,21H,2-3,5,14H2,1H3,(H2,27,28)/t23-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 429.44 g/mol, XLogP of 3.81, 7 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]-5-[3-(6-fluorohex-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52948154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).