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

C22H15ClF4N2O4 — CID 3627434

IUPAC5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(-c3ccc(F)cc3)o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H15ClF4N2O4/c23-13-5-1-12(2-6-13)19(30)17-18(28-20(31)29-21(17,32)22(25,26)27)16-10-9-15(33-16)11-3-7-14(24)8-4-11/h1-10,17-18,32H,(H2,28,29,31)
InChIKeyPQOJUFIDPPNRJJ-UHFFFAOYSA-N
MW482.82 g/mol
LogP4.84
Rot. Bonds4

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

5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3627434) has the molecular formula C22H15ClF4N2O4 and a molecular weight of 482.82 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3627434
Molecular FormulaC22H15ClF4N2O4
Molecular Weight482.82 g/mol
Exact Mass482.07
IUPAC Name5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(-c3ccc(F)cc3)o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H15ClF4N2O4/c23-13-5-1-12(2-6-13)19(30)17-18(28-20(31)29-21(17,32)22(25,26)27)16-10-9-15(33-16)11-3-7-14(24)8-4-11/h1-10,17-18,32H,(H2,28,29,31)
InChIKeyPQOJUFIDPPNRJJ-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3627434) is 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc(-c3ccc(F)cc3)o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is PQOJUFIDPPNRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N2O4/c23-13-5-1-12(2-6-13)19(30)17-18(28-20(31)29-21(17,32)22(25,26)27)16-10-9-15(33-16)11-3-7-14(24)8-4-11/h1-10,17-18,32H,(H2,28,29,31).
What are the key properties of 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 482.82 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-6-[5-(4-fluorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3627434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).