(2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C22H28F3N3OS — CID 2313328

IUPAC(2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)S/C(=N\C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C22H28F3N3OS/c23-22(24,25)21(16-10-4-1-5-11-16)27-19(29)28(18-14-8-3-9-15-18)20(30-21)26-17-12-6-2-7-13-17/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,27,29)/b26-20-/t21-/m1/s1
InChIKeyQXPCMONMGSTKOM-MLQDUXEUSA-N
MW439.55 g/mol
LogP6.18
Rot. Bonds3

About (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

(2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 2313328) has the molecular formula C22H28F3N3OS and a molecular weight of 439.55 g/mol. Its IUPAC name is (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name(2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID2313328
Molecular FormulaC22H28F3N3OS
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC Name(2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)S/C(=N\C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C22H28F3N3OS/c23-22(24,25)21(16-10-4-1-5-11-16)27-19(29)28(18-14-8-3-9-15-18)20(30-21)26-17-12-6-2-7-13-17/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,27,29)/b26-20-/t21-/m1/s1
InChIKeyQXPCMONMGSTKOM-MLQDUXEUSA-N
XLogP6.18
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenyl-2-(trifluoromethyl)-2,3,6,7,8,9-hexahydro-4H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 2997744
2-phenyl-2-(trifluoromethyl)-2,3,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4(6H)-one
CID 2999735
2-(4-methylphenyl)-2-(trifluoromethyl)-2,3,6,7-tetrahydro-4H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
CID 3243678
2-(4-Methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 2998050
(6R)-6-(p-tolyl)-6-(trifluoromethyl)-7-thia-1,3a,5-triaza-2,3,5,6-tetrahydro-4H-inden-4-one
CID 752145
ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
CID 143508758
(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752139
(2S)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752140
(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752142
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752144
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
CID 752146
(2R)-2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 2306074

Frequently Asked Questions

What is the IUPAC name of (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 2313328) is (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is O=C1N[C@@](c2ccccc2)(C(F)(F)F)S/C(=N\C2CCCCC2)N1C1CCCCC1.
What is the InChIKey of (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is QXPCMONMGSTKOM-MLQDUXEUSA-N. The full InChI is InChI=1S/C22H28F3N3OS/c23-22(24,25)21(16-10-4-1-5-11-16)27-19(29)28(18-14-8-3-9-15-18)20(30-21)26-17-12-6-2-7-13-17/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,27,29)/b26-20-/t21-/m1/s1.
What are the key properties of (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
(2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 439.55 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 2313328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).