(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C19H16F3N3O6 — CID 51447691

IUPAC(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2C(c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O6/c1-31-13-7-5-10(6-8-13)16(26)14-15(11-3-2-4-12(9-11)25(29)30)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,28H,1H3,(H2,23,24,27)/t14-,15?,18+/m0/s1
InChIKeyKBQZNKGWZLRXRM-YWQITRNNSA-N
MW439.35 g/mol
LogP2.71
Rot. Bonds5

About (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51447691) has the molecular formula C19H16F3N3O6 and a molecular weight of 439.35 g/mol. Its IUPAC name is (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51447691
Molecular FormulaC19H16F3N3O6
Molecular Weight439.35 g/mol
Exact Mass439.10
IUPAC Name(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2C(c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O6/c1-31-13-7-5-10(6-8-13)16(26)14-15(11-3-2-4-12(9-11)25(29)30)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,28H,1H3,(H2,23,24,27)/t14-,15?,18+/m0/s1
InChIKeyKBQZNKGWZLRXRM-YWQITRNNSA-N
XLogP2.71
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 5133068
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112485
(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98133160
ethyl (4S,5S,6S)-4-hydroxy-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227796
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918303
(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407918
[4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537993
(4S,5R,6R)-6-(4-tert-butylphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870944
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 162537975
(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709189

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51447691) is (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C(=O)[C@@H]2C(c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KBQZNKGWZLRXRM-YWQITRNNSA-N. The full InChI is InChI=1S/C19H16F3N3O6/c1-31-13-7-5-10(6-8-13)16(26)14-15(11-3-2-4-12(9-11)25(29)30)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,28H,1H3,(H2,23,24,27)/t14-,15?,18+/m0/s1.
What are the key properties of (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 439.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51447691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).