(4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C22H15Cl2F3N2O4 — CID 1390094

About (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 1390094) has the molecular formula C22H15Cl2F3N2O4 and a molecular weight of 499.27 g/mol. Its IUPAC name is (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
• PubChem CID: 1390094
• Molecular Formula: C22H15Cl2F3N2O4
• Molecular Weight: 499.27 g/mol
• Exact Mass: 498.04
• IUPAC Name: (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
• SMILES: O=C1N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
• InChI: InChI=1S/C22H15Cl2F3N2O4/c23-13-7-6-12(10-14(13)24)15-8-9-16(33-15)18-17(19(30)11-4-2-1-3-5-11)21(32,22(25,26)27)29-20(31)28-18/h1-10,17-18,32H,(H2,28,29,31)/t17-,18-,21-/m1/s1
• InChIKey: LCFQAVXMORLZAL-DBXWQHBBSA-N
• XLogP: 5.36
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.27
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?

The IUPAC name of (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 1390094) is (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

What is the SMILES notation for (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?

The canonical SMILES for (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1.

What is the InChIKey of (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?

The InChIKey is LCFQAVXMORLZAL-DBXWQHBBSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2O4/c23-13-7-6-12(10-14(13)24)15-8-9-16(33-15)18-17(19(30)11-4-2-1-3-5-11)21(32,22(25,26)27)29-20(31)28-18/h1-10,17-18,32H,(H2,28,29,31)/t17-,18-,21-/m1/s1.

What are the key properties of (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?

(4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 499.27 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 1390094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).