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

C17H14F3N3O3 — CID 7689635

IUPAC(4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccccn2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)16(26)12(14(24)10-6-2-1-3-7-10)13(22-15(25)23-16)11-8-4-5-9-21-11/h1-9,12-13,26H,(H2,22,23,25)/t12-,13-,16-/m1/s1
InChIKeyCUUGWRQJZGFEQE-XJKCOSOUSA-N
MW365.31 g/mol
LogP2.19
Rot. Bonds3

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

(4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7689635) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7689635
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name(4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccccn2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)16(26)12(14(24)10-6-2-1-3-7-10)13(22-15(25)23-16)11-8-4-5-9-21-11/h1-9,12-13,26H,(H2,22,23,25)/t12-,13-,16-/m1/s1
InChIKeyCUUGWRQJZGFEQE-XJKCOSOUSA-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 (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7689635) is (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccccn2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is CUUGWRQJZGFEQE-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c18-17(19,20)16(26)12(14(24)10-6-2-1-3-7-10)13(22-15(25)23-16)11-8-4-5-9-21-11/h1-9,12-13,26H,(H2,22,23,25)/t12-,13-,16-/m1/s1.
What are the key properties of (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-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 (4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7689635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).