(4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

C17H14F3N3O3 — CID 1162484

IUPAC(4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccncc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)16(26)12(14(24)11-4-2-1-3-5-11)13(22-15(25)23-16)10-6-8-21-9-7-10/h1-9,12-13,26H,(H2,22,23,25)/t12-,13+,16-/m0/s1
InChIKeyLOIPLWAYKJCXIZ-ZENOOKHLSA-N
MW365.31 g/mol
LogP2.19
Rot. Bonds3

About (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 1162484) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID1162484
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name(4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccncc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)16(26)12(14(24)11-4-2-1-3-5-11)13(22-15(25)23-16)10-6-8-21-9-7-10/h1-9,12-13,26H,(H2,22,23,25)/t12-,13+,16-/m0/s1
InChIKeyLOIPLWAYKJCXIZ-ZENOOKHLSA-N
XLogP2.19
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 1162484) is (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccncc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is LOIPLWAYKJCXIZ-ZENOOKHLSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c18-17(19,20)16(26)12(14(24)11-4-2-1-3-5-11)13(22-15(25)23-16)10-6-8-21-9-7-10/h1-9,12-13,26H,(H2,22,23,25)/t12-,13+,16-/m0/s1.
What are the key properties of (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 365.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-5-benzoyl-4-hydroxy-6-pyridin-4-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 1162484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).