(4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one

C18H13ClF4N2O3 — CID 27708621

IUPAC(4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2c(F)cccc2Cl)[C@H](C(=O)C(F)(F)F)[C@@](O)(c2ccccc2)N1
InChIInChI=1S/C18H13ClF4N2O3/c19-10-7-4-8-11(20)12(10)14-13(15(26)18(21,22)23)17(28,25-16(27)24-14)9-5-2-1-3-6-9/h1-8,13-14,28H,(H2,24,25,27)/t13-,14-,17+/m1/s1
InChIKeyGLDVABPFDZZKSU-CPUCHLNUSA-N
MW416.76 g/mol
LogP3.43
Rot. Bonds3

About (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one

(4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one (PubChem CID 27708621) has the molecular formula C18H13ClF4N2O3 and a molecular weight of 416.76 g/mol. Its IUPAC name is (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
PubChem CID27708621
Molecular FormulaC18H13ClF4N2O3
Molecular Weight416.76 g/mol
Exact Mass416.06
IUPAC Name(4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2c(F)cccc2Cl)[C@H](C(=O)C(F)(F)F)[C@@](O)(c2ccccc2)N1
InChIInChI=1S/C18H13ClF4N2O3/c19-10-7-4-8-11(20)12(10)14-13(15(26)18(21,22)23)17(28,25-16(27)24-14)9-5-2-1-3-6-9/h1-8,13-14,28H,(H2,24,25,27)/t13-,14-,17+/m1/s1
InChIKeyGLDVABPFDZZKSU-CPUCHLNUSA-N
XLogP3.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one (CID 27708621) is (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one is O=C1N[C@H](c2c(F)cccc2Cl)[C@H](C(=O)C(F)(F)F)[C@@](O)(c2ccccc2)N1.
What is the InChIKey of (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The InChIKey is GLDVABPFDZZKSU-CPUCHLNUSA-N. The full InChI is InChI=1S/C18H13ClF4N2O3/c19-10-7-4-8-11(20)12(10)14-13(15(26)18(21,22)23)17(28,25-16(27)24-14)9-5-2-1-3-6-9/h1-8,13-14,28H,(H2,24,25,27)/t13-,14-,17+/m1/s1.
What are the key properties of (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
(4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one has a molecular weight of 416.76 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one is sourced from PubChem (CID 27708621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).