(4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one

C22H15ClF4N2O4 — CID 98427507

IUPAC(4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(F)cc2)N1
InChIInChI=1S/C22H15ClF4N2O4/c23-14-4-2-1-3-13(14)15-9-10-16(33-15)18-17(19(30)22(25,26)27)21(32,29-20(31)28-18)11-5-7-12(24)8-6-11/h1-10,17-18,32H,(H2,28,29,31)/t17-,18+,21-/m0/s1
InChIKeyOCEUTKRJXFGSQD-UEXGIBASSA-N
MW482.82 g/mol
LogP4.69
Rot. Bonds4

About (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one

(4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one (PubChem CID 98427507) has the molecular formula C22H15ClF4N2O4 and a molecular weight of 482.82 g/mol. Its IUPAC name is (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
PubChem CID98427507
Molecular FormulaC22H15ClF4N2O4
Molecular Weight482.82 g/mol
Exact Mass482.07
IUPAC Name(4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(F)cc2)N1
InChIInChI=1S/C22H15ClF4N2O4/c23-14-4-2-1-3-13(14)15-9-10-16(33-15)18-17(19(30)22(25,26)27)21(32,29-20(31)28-18)11-5-7-12(24)8-6-11/h1-10,17-18,32H,(H2,28,29,31)/t17-,18+,21-/m0/s1
InChIKeyOCEUTKRJXFGSQD-UEXGIBASSA-N
XLogP4.69
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.82
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one (CID 98427507) is (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(F)cc2)N1.
What is the InChIKey of (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The InChIKey is OCEUTKRJXFGSQD-UEXGIBASSA-N. The full InChI is InChI=1S/C22H15ClF4N2O4/c23-14-4-2-1-3-13(14)15-9-10-16(33-15)18-17(19(30)22(25,26)27)21(32,29-20(31)28-18)11-5-7-12(24)8-6-11/h1-10,17-18,32H,(H2,28,29,31)/t17-,18+,21-/m0/s1.
What are the key properties of (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
(4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one has a molecular weight of 482.82 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one is sourced from PubChem (CID 98427507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).