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

C18H14F3N3O5 — CID 7112485

IUPAC(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)17(27)13(15(25)10-5-2-1-3-6-10)14(22-16(26)23-17)11-7-4-8-12(9-11)24(28)29/h1-9,13-14,27H,(H2,22,23,26)/t13-,14?,17-/m1/s1
InChIKeyDXBNEPDFCBIQJD-SNVMCYLTSA-N
MW409.32 g/mol
LogP2.70
Rot. Bonds4

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

(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7112485) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7112485
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)17(27)13(15(25)10-5-2-1-3-6-10)14(22-16(26)23-17)11-7-4-8-12(9-11)24(28)29/h1-9,13-14,27H,(H2,22,23,26)/t13-,14?,17-/m1/s1
InChIKeyDXBNEPDFCBIQJD-SNVMCYLTSA-N
XLogP2.70
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98133160
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447691
4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 5133068
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2917865
(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 41179988
ethyl (4S,5S,6S)-4-hydroxy-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227796
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1042493
(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117392
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 100806372

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7112485) is (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is DXBNEPDFCBIQJD-SNVMCYLTSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c19-18(20,21)17(27)13(15(25)10-5-2-1-3-6-10)14(22-16(26)23-17)11-7-4-8-12(9-11)24(28)29/h1-9,13-14,27H,(H2,22,23,26)/t13-,14?,17-/m1/s1.
What are the key properties of (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 409.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7112485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).