methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate

C22H22F3N3O3 — CID 2236692

IUPACmethyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@@H]1/C(=C/Nc2ccc(C(F)(F)F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C22H22F3N3O3/c1-12-4-5-13(2)16(10-12)19-18(20(29)31-3)17(27-21(30)28-19)11-26-15-8-6-14(7-9-15)22(23,24)25/h4-11,18-19,26H,1-3H3,(H2,27,28,30)/b17-11-/t18-,19+/m1/s1
InChIKeyNKPRCQWRHNAUNY-JAHOTQIWSA-N
MW433.43 g/mol
LogP4.42
Rot. Bonds4

About methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate

methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate (PubChem CID 2236692) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate
PubChem CID2236692
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Namemethyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@@H]1/C(=C/Nc2ccc(C(F)(F)F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C22H22F3N3O3/c1-12-4-5-13(2)16(10-12)19-18(20(29)31-3)17(27-21(30)28-19)11-26-15-8-6-14(7-9-15)22(23,24)25/h4-11,18-19,26H,1-3H3,(H2,27,28,30)/b17-11-/t18-,19+/m1/s1
InChIKeyNKPRCQWRHNAUNY-JAHOTQIWSA-N
XLogP4.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate (CID 2236692) is methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate is COC(=O)[C@@H]1/C(=C/Nc2ccc(C(F)(F)F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C.
What is the InChIKey of methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate?
The InChIKey is NKPRCQWRHNAUNY-JAHOTQIWSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-12-4-5-13(2)16(10-12)19-18(20(29)31-3)17(27-21(30)28-19)11-26-15-8-6-14(7-9-15)22(23,24)25/h4-11,18-19,26H,1-3H3,(H2,27,28,30)/b17-11-/t18-,19+/m1/s1.
What are the key properties of methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate has a molecular weight of 433.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2236692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).