methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate

C23H22F3NO3 — CID 57251375

IUPACmethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
SMILESCCC(/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C23H22F3NO3/c1-3-18(22(29)30-2)27-19-13-17(14-8-5-4-6-9-14)21(28)20(19)15-10-7-11-16(12-15)23(24,25)26/h4-12,17-18,20H,3,13H2,1-2H3/b27-19+
InChIKeyDITLDGYUTSNPGC-ZXVVBBHZSA-N
MW417.43 g/mol
LogP4.94
Rot. Bonds5

About methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate

methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate (PubChem CID 57251375) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
PubChem CID57251375
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namemethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
SMILESCCC(/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C23H22F3NO3/c1-3-18(22(29)30-2)27-19-13-17(14-8-5-4-6-9-14)21(28)20(19)15-10-7-11-16(12-15)23(24,25)26/h4-12,17-18,20H,3,13H2,1-2H3/b27-19+
InChIKeyDITLDGYUTSNPGC-ZXVVBBHZSA-N
XLogP4.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate 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

methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
CID 57088484
5-ethyl-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57194570
5-(2-chloroethenyl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 56977519
dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 163381885
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1313529
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785
3-O-ethyl 5-O-methyl 2-(3-amino-3-phenylpropyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980470
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate?
The IUPAC name of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate (CID 57251375) is methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate.
What is the SMILES notation for methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate?
The canonical SMILES for methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate is CCC(/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate?
The InChIKey is DITLDGYUTSNPGC-ZXVVBBHZSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-3-18(22(29)30-2)27-19-13-17(14-8-5-4-6-9-14)21(28)20(19)15-10-7-11-16(12-15)23(24,25)26/h4-12,17-18,20H,3,13H2,1-2H3/b27-19+.
What are the key properties of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate?
methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate has a molecular weight of 417.43 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate is sourced from PubChem (CID 57251375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).