(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one

C23H22F3N3O2 — CID 25073049

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one
SMILESCCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C23H22F3N3O2/c1-4-5-6-7-15-13-17(8-10-18(15)24)23(20(30)29(3)22(27)28-23)16-9-11-19(14(2)12-16)31-21(25)26/h8-13,21H,4-5H2,1-3H3,(H2,27,28)/t23-/m1/s1
InChIKeyGASOVDDSXLJYME-HSZRJFAPSA-N
MW429.44 g/mol
LogP3.92
Rot. Bonds5

About (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one

(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one (PubChem CID 25073049) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one
PubChem CID25073049
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one
SMILESCCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C23H22F3N3O2/c1-4-5-6-7-15-13-17(8-10-18(15)24)23(20(30)29(3)22(27)28-23)16-9-11-19(14(2)12-16)31-21(25)26/h8-13,21H,4-5H2,1-3H3,(H2,27,28)/t23-/m1/s1
InChIKeyGASOVDDSXLJYME-HSZRJFAPSA-N
XLogP3.92
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one (CID 25073049) is (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one is CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one?
The InChIKey is GASOVDDSXLJYME-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-4-5-6-7-15-13-17(8-10-18(15)24)23(20(30)29(3)22(27)28-23)16-9-11-19(14(2)12-16)31-21(25)26/h8-13,21H,4-5H2,1-3H3,(H2,27,28)/t23-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one has a molecular weight of 429.44 g/mol, XLogP of 3.92, 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)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 25073049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).