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

C18H13ClF3N3O5 — CID 98133160

IUPAC(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H13ClF3N3O5/c19-11-6-4-9(5-7-11)15(26)13-14(10-2-1-3-12(8-10)25(29)30)23-16(27)24-17(13,28)18(20,21)22/h1-8,13-14,28H,(H2,23,24,27)/t13-,14?,17+/m0/s1
InChIKeyOHQJZGUTAFDIPH-BHVXPOTESA-N
MW443.77 g/mol
LogP3.35
Rot. Bonds4

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

(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 98133160) has the molecular formula C18H13ClF3N3O5 and a molecular weight of 443.77 g/mol. Its IUPAC name is (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID98133160
Molecular FormulaC18H13ClF3N3O5
Molecular Weight443.77 g/mol
Exact Mass443.05
IUPAC Name(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H13ClF3N3O5/c19-11-6-4-9(5-7-11)15(26)13-14(10-2-1-3-12(8-10)25(29)30)23-16(27)24-17(13,28)18(20,21)22/h1-8,13-14,28H,(H2,23,24,27)/t13-,14?,17+/m0/s1
InChIKeyOHQJZGUTAFDIPH-BHVXPOTESA-N
XLogP3.35
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.77
LogP ≤ 53.35
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,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112485
(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,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 18830009
ethyl (4S,5S,6S)-4-hydroxy-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227796
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1334296
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2911526
(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51400258
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2917865
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51400070

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 98133160) is (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is OHQJZGUTAFDIPH-BHVXPOTESA-N. The full InChI is InChI=1S/C18H13ClF3N3O5/c19-11-6-4-9(5-7-11)15(26)13-14(10-2-1-3-12(8-10)25(29)30)23-16(27)24-17(13,28)18(20,21)22/h1-8,13-14,28H,(H2,23,24,27)/t13-,14?,17+/m0/s1.
What are the key properties of (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 443.77 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 (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 98133160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).