methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate

C22H20F3NO4 — CID 1267085

IUPACmethyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H20F3NO4/c1-29-17-8-6-13(7-9-17)18-11-16(12-19(27)20(18)21(28)30-2)26-15-5-3-4-14(10-15)22(23,24)25/h3-10,12,18,20,26H,11H2,1-2H3/t18-,20+/m0/s1
InChIKeyHWJJOBKUNHIIFR-AZUAARDMSA-N
MW419.40 g/mol
LogP4.56
Rot. Bonds5

About methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate

methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (PubChem CID 1267085) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
PubChem CID1267085
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Namemethyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H20F3NO4/c1-29-17-8-6-13(7-9-17)18-11-16(12-19(27)20(18)21(28)30-2)26-15-5-3-4-14(10-15)22(23,24)25/h3-10,12,18,20,26H,11H2,1-2H3/t18-,20+/m0/s1
InChIKeyHWJJOBKUNHIIFR-AZUAARDMSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267087
methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 11047478
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543
1-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propan-1-one
CID 975228
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3931022
(4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41114782
N-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2281299
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
4-methoxy-N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]benzamide
CID 113048972
2-(4-methoxyphenyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]acetamide
CID 112999418
4-N-(3-methoxyphenyl)-2-methyl-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112878340

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (CID 1267085) is methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The InChIKey is HWJJOBKUNHIIFR-AZUAARDMSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-29-17-8-6-13(7-9-17)18-11-16(12-19(27)20(18)21(28)30-2)26-15-5-3-4-14(10-15)22(23,24)25/h3-10,12,18,20,26H,11H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate has a molecular weight of 419.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1267085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).