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

C22H14Cl2F4N2O4 — CID 3810257

IUPAC6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(-c3ccc(Cl)cc3Cl)o2)C(C(=O)c2ccc(F)cc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H14Cl2F4N2O4/c23-11-3-6-13(14(24)9-11)15-7-8-16(34-15)18-17(19(31)10-1-4-12(25)5-2-10)21(33,22(26,27)28)30-20(32)29-18/h1-9,17-18,33H,(H2,29,30,32)
InChIKeyKUJHYLHIHDIPKG-UHFFFAOYSA-N
MW517.26 g/mol
LogP5.50
Rot. Bonds4

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

6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3810257) has the molecular formula C22H14Cl2F4N2O4 and a molecular weight of 517.26 g/mol. Its IUPAC name is 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3810257
Molecular FormulaC22H14Cl2F4N2O4
Molecular Weight517.26 g/mol
Exact Mass516.03
IUPAC Name6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(-c3ccc(Cl)cc3Cl)o2)C(C(=O)c2ccc(F)cc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H14Cl2F4N2O4/c23-11-3-6-13(14(24)9-11)15-7-8-16(34-15)18-17(19(31)10-1-4-12(25)5-2-10)21(33,22(26,27)28)30-20(32)29-18/h1-9,17-18,33H,(H2,29,30,32)
InChIKeyKUJHYLHIHDIPKG-UHFFFAOYSA-N
XLogP5.50
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.26
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3810257) is 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc(-c3ccc(Cl)cc3Cl)o2)C(C(=O)c2ccc(F)cc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KUJHYLHIHDIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F4N2O4/c23-11-3-6-13(14(24)9-11)15-7-8-16(34-15)18-17(19(31)10-1-4-12(25)5-2-10)21(33,22(26,27)28)30-20(32)29-18/h1-9,17-18,33H,(H2,29,30,32).
What are the key properties of 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 517.26 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,4-dichlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3810257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).