(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C24H20F3N3O4 — CID 51443645

IUPAC(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C24H20F3N3O4/c25-24(26,27)23(33)19(21(31)17-7-4-12-28-13-17)20(29-22(32)30-23)16-8-10-18(11-9-16)34-14-15-5-2-1-3-6-15/h1-13,19-20,33H,14H2,(H2,29,30,32)/t19-,20-,23-/m0/s1
InChIKeyHUULPMZFKSWNQA-JTAQYXEDSA-N
MW471.44 g/mol
LogP3.76
Rot. Bonds6

About (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51443645) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51443645
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C24H20F3N3O4/c25-24(26,27)23(33)19(21(31)17-7-4-12-28-13-17)20(29-22(32)30-23)16-8-10-18(11-9-16)34-14-15-5-2-1-3-6-15/h1-13,19-20,33H,14H2,(H2,29,30,32)/t19-,20-,23-/m0/s1
InChIKeyHUULPMZFKSWNQA-JTAQYXEDSA-N
XLogP3.76
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R,6S)-4-hydroxy-6-(4-methoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551883
(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 26857131
(4R,5S,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415417
(4S,5R,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556818
ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227841
(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 100806372
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1042493
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51680401
(4S,5R,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625773
(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51674916

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51443645) is (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is HUULPMZFKSWNQA-JTAQYXEDSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c25-24(26,27)23(33)19(21(31)17-7-4-12-28-13-17)20(29-22(32)30-23)16-8-10-18(11-9-16)34-14-15-5-2-1-3-6-15/h1-13,19-20,33H,14H2,(H2,29,30,32)/t19-,20-,23-/m0/s1.
What are the key properties of (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 471.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51443645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).