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

C20H16F3N3O2 — CID 25127299

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one
SMILESCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C20H16F3N3O2/c1-3-4-12-11-14(7-10-16(12)21)20(17(27)26(2)19(24)25-20)13-5-8-15(9-6-13)28-18(22)23/h5-11,18H,1-2H3,(H2,24,25)/t20-/m1/s1
InChIKeyNDAQOTDOXUWRAJ-HXUWFJFHSA-N
MW387.36 g/mol
LogP2.83
Rot. Bonds4

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

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one (PubChem CID 25127299) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one
PubChem CID25127299
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one
SMILESCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C20H16F3N3O2/c1-3-4-12-11-14(7-10-16(12)21)20(17(27)26(2)19(24)25-20)13-5-8-15(9-6-13)28-18(22)23/h5-11,18H,1-2H3,(H2,24,25)/t20-/m1/s1
InChIKeyNDAQOTDOXUWRAJ-HXUWFJFHSA-N
XLogP2.83
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.83
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)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one (CID 25127299) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one is CC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one?
The InChIKey is NDAQOTDOXUWRAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-3-4-12-11-14(7-10-16(12)21)20(17(27)26(2)19(24)25-20)13-5-8-15(9-6-13)28-18(22)23/h5-11,18H,1-2H3,(H2,24,25)/t20-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one has a molecular weight of 387.36 g/mol, XLogP of 2.83, 4 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-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 25127299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).