methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate

C32H26F3NO2 — CID 155931347

IUPACmethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H26F3NO2/c1-22(31(37)38-2)28(23-12-6-3-7-13-23)30(26-18-20-27(21-19-26)32(33,34)35)36-29(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21,28,30H,1H2,2H3/t28-,30-/m0/s1
InChIKeyBPMZTSLEYBVWJP-JDXGNMNLSA-N
MW513.56 g/mol
LogP7.80
Rot. Bonds8

About methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate

methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 155931347) has the molecular formula C32H26F3NO2 and a molecular weight of 513.56 g/mol. Its IUPAC name is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID155931347
Molecular FormulaC32H26F3NO2
Molecular Weight513.56 g/mol
Exact Mass513.19
IUPAC Namemethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H26F3NO2/c1-22(31(37)38-2)28(23-12-6-3-7-13-23)30(26-18-20-27(21-19-26)32(33,34)35)36-29(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21,28,30H,1H2,2H3/t28-,30-/m0/s1
InChIKeyBPMZTSLEYBVWJP-JDXGNMNLSA-N
XLogP7.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-((diphenylmethylene)amino)-3-(4-(trifluoromethyl)phenyl)propanoate
CID 164888032
Methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
CID 165177406
methyl (4R)-4-[[cyano-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-phenylbutanoate
CID 176163984
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate
CID 102338654
methyl (3R,4R)-4-(benzhydrylideneamino)-4-(3-chlorophenyl)-2-methylidene-3-phenylbutanoate
CID 102338655
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-4-(3-methylphenyl)-3-phenylbutanoate
CID 155931345
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate
CID 155931346
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-4-(2-methylphenyl)-3-phenylbutanoate
CID 155931348
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate
CID 155931631
methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate
CID 155931632
Methyl 3-([1,1'-biphenyl]-4-yl)-3-((diphenylmethylene)amino)-2,2-dimethylpropanoate
CID 164888114
Methyl 4-((diphenylmethylene)amino)-4-phenylbutanoate
CID 164888119

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate (CID 155931347) is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate is C=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is BPMZTSLEYBVWJP-JDXGNMNLSA-N. The full InChI is InChI=1S/C32H26F3NO2/c1-22(31(37)38-2)28(23-12-6-3-7-13-23)30(26-18-20-27(21-19-26)32(33,34)35)36-29(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21,28,30H,1H2,2H3/t28-,30-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate?
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 513.56 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 155931347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).