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

C22H18F3N3O4 — CID 51674916

IUPAC(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc2ccccc2c1[C@@H]1NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]1C(=O)c1cccnc1
InChIInChI=1S/C22H18F3N3O4/c1-32-15-9-8-12-5-2-3-7-14(12)16(15)18-17(19(29)13-6-4-10-26-11-13)21(31,22(23,24)25)28-20(30)27-18/h2-11,17-18,31H,1H3,(H2,27,28,30)/t17-,18-,21-/m0/s1
InChIKeyXTJZSVUZJAZSPM-WFXMLNOXSA-N
MW445.40 g/mol
LogP3.35
Rot. Bonds4

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

(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51674916) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is (4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51674916
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc2ccccc2c1[C@@H]1NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]1C(=O)c1cccnc1
InChIInChI=1S/C22H18F3N3O4/c1-32-15-9-8-12-5-2-3-7-14(12)16(15)18-17(19(29)13-6-4-10-26-11-13)21(31,22(23,24)25)28-20(30)27-18/h2-11,17-18,31H,1H3,(H2,27,28,30)/t17-,18-,21-/m0/s1
InChIKeyXTJZSVUZJAZSPM-WFXMLNOXSA-N
XLogP3.35
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 40782990
(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
ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 21235799
(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-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51443645
(4S,5S,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596339

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51674916) is (4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc2ccccc2c1[C@@H]1NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]1C(=O)c1cccnc1.
What is the InChIKey of (4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is XTJZSVUZJAZSPM-WFXMLNOXSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-32-15-9-8-12-5-2-3-7-14(12)16(15)18-17(19(29)13-6-4-10-26-11-13)21(31,22(23,24)25)28-20(30)27-18/h2-11,17-18,31H,1H3,(H2,27,28,30)/t17-,18-,21-/m0/s1.
What are the key properties of (4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 445.40 g/mol, XLogP of 3.35, 4 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-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51674916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).