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

C20H20F3N3O6 — CID 40782990

IUPAC(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccnc2)cc(OC)c1OC
InChIInChI=1S/C20H20F3N3O6/c1-30-12-7-11(8-13(31-2)17(12)32-3)15-14(16(27)10-5-4-6-24-9-10)19(29,20(21,22)23)26-18(28)25-15/h4-9,14-15,29H,1-3H3,(H2,25,26,28)/t14-,15?,19+/m1/s1
InChIKeyWHJGKYMUZBYMGY-PBIBAUFZSA-N
MW455.39 g/mol
LogP2.21
Rot. Bonds6

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

(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one (PubChem CID 40782990) has the molecular formula C20H20F3N3O6 and a molecular weight of 455.39 g/mol. Its IUPAC name is (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
PubChem CID40782990
Molecular FormulaC20H20F3N3O6
Molecular Weight455.39 g/mol
Exact Mass455.13
IUPAC Name(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccnc2)cc(OC)c1OC
InChIInChI=1S/C20H20F3N3O6/c1-30-12-7-11(8-13(31-2)17(12)32-3)15-14(16(27)10-5-4-6-24-9-10)19(29,20(21,22)23)26-18(28)25-15/h4-9,14-15,29H,1-3H3,(H2,25,26,28)/t14-,15?,19+/m1/s1
InChIKeyWHJGKYMUZBYMGY-PBIBAUFZSA-N
XLogP2.21
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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,5R,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625773
(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51680401
(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 26857131
4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
CID 3570721
(4R,5S,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415417
(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 42227893
(4S,5R,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556818
(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51674916
(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 100806372
(4R,5R,6S)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 1415411
(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51443645

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one (CID 40782990) is (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one is COc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccnc2)cc(OC)c1OC.
What is the InChIKey of (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one?
The InChIKey is WHJGKYMUZBYMGY-PBIBAUFZSA-N. The full InChI is InChI=1S/C20H20F3N3O6/c1-30-12-7-11(8-13(31-2)17(12)32-3)15-14(16(27)10-5-4-6-24-9-10)19(29,20(21,22)23)26-18(28)25-15/h4-9,14-15,29H,1-3H3,(H2,25,26,28)/t14-,15?,19+/m1/s1.
What are the key properties of (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one?
(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one has a molecular weight of 455.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 40782990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).