(4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C22H15BrClF3N2O4 — CID 92905923

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

(4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 92905923) has the molecular formula C22H15BrClF3N2O4 and a molecular weight of 543.72 g/mol. Its IUPAC name is (4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: (4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
• PubChem CID: 92905923
• Molecular Formula: C22H15BrClF3N2O4
• Molecular Weight: 543.72 g/mol
• Exact Mass: 541.99
• IUPAC Name: (4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
• SMILES: O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@H](C(=O)c2ccc(Br)cc2)[C@](O)(C(F)(F)F)N1
• InChI: InChI=1S/C22H15BrClF3N2O4/c23-13-6-4-11(5-7-13)19(30)17-18(28-20(31)29-21(17,32)22(25,26)27)16-9-8-15(33-16)12-2-1-3-14(24)10-12/h1-10,17-18,32H,(H2,28,29,31)/t17-,18-,21+/m1/s1
• InChIKey: CZKTYPOIXMVYQB-OPYAIIAOSA-N
• XLogP: 5.47
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 92905923) is (4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

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

The canonical SMILES for (4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@H](C(=O)c2ccc(Br)cc2)[C@](O)(C(F)(F)F)N1.

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

The InChIKey is CZKTYPOIXMVYQB-OPYAIIAOSA-N. The full InChI is InChI=1S/C22H15BrClF3N2O4/c23-13-6-4-11(5-7-13)19(30)17-18(28-20(31)29-21(17,32)22(25,26)27)16-9-8-15(33-16)12-2-1-3-14(24)10-12/h1-10,17-18,32H,(H2,28,29,31)/t17-,18-,21+/m1/s1.

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

(4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 543.72 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 92905923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).