(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C18H12Cl3F3N2O3 — CID 51447678

IUPAC(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H12Cl3F3N2O3/c19-10-4-1-8(2-5-10)15(27)13-14(9-3-6-11(20)12(21)7-9)25-16(28)26-17(13,29)18(22,23)24/h1-7,13-14,29H,(H2,25,26,28)/t13-,14+,17+/m0/s1
InChIKeyOHNOHZYIEIIUNQ-JJRVBVJISA-N
MW467.66 g/mol
LogP4.75
Rot. Bonds3

About (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51447678) has the molecular formula C18H12Cl3F3N2O3 and a molecular weight of 467.66 g/mol. Its IUPAC name is (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51447678
Molecular FormulaC18H12Cl3F3N2O3
Molecular Weight467.66 g/mol
Exact Mass465.99
IUPAC Name(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H12Cl3F3N2O3/c19-10-4-1-8(2-5-10)15(27)13-14(9-3-6-11(20)12(21)7-9)25-16(28)26-17(13,29)18(22,23)24/h1-7,13-14,29H,(H2,25,26,28)/t13-,14+,17+/m0/s1
InChIKeyOHNOHZYIEIIUNQ-JJRVBVJISA-N
XLogP4.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51447678) is (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is OHNOHZYIEIIUNQ-JJRVBVJISA-N. The full InChI is InChI=1S/C18H12Cl3F3N2O3/c19-10-4-1-8(2-5-10)15(27)13-14(9-3-6-11(20)12(21)7-9)25-16(28)26-17(13,29)18(22,23)24/h1-7,13-14,29H,(H2,25,26,28)/t13-,14+,17+/m0/s1.
What are the key properties of (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 467.66 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51447678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).