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

C13H12ClF3N2O3 — CID 7013252

IUPAC(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H12ClF3N2O3/c1-6(20)9-10(7-2-4-8(14)5-3-7)18-11(21)19-12(9,22)13(15,16)17/h2-5,9-10,22H,1H3,(H2,18,19,21)/t9-,10-,12-/m1/s1
InChIKeyDBQNEWHUHBLPIW-CKYFFXLPSA-N
MW336.70 g/mol
LogP2.15
Rot. Bonds2

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

(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7013252) has the molecular formula C13H12ClF3N2O3 and a molecular weight of 336.70 g/mol. Its IUPAC name is (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7013252
Molecular FormulaC13H12ClF3N2O3
Molecular Weight336.70 g/mol
Exact Mass336.05
IUPAC Name(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H12ClF3N2O3/c1-6(20)9-10(7-2-4-8(14)5-3-7)18-11(21)19-12(9,22)13(15,16)17/h2-5,9-10,22H,1H3,(H2,18,19,21)/t9-,10-,12-/m1/s1
InChIKeyDBQNEWHUHBLPIW-CKYFFXLPSA-N
XLogP2.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7067683
(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117113
4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 6923246
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1334296
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2911526
(4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124769767
(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51400258
5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4048665
(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447678
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(4S,5R,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556818

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7013252) is (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is DBQNEWHUHBLPIW-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H12ClF3N2O3/c1-6(20)9-10(7-2-4-8(14)5-3-7)18-11(21)19-12(9,22)13(15,16)17/h2-5,9-10,22H,1H3,(H2,18,19,21)/t9-,10-,12-/m1/s1.
What are the key properties of (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 336.70 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7013252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).