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

C21H18F3NO3 — CID 57004195

IUPACmethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate
SMILESCOC(=O)C/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3/c1-28-18(26)12-25-17-11-16(13-6-3-2-4-7-13)20(27)19(17)14-8-5-9-15(10-14)21(22,23)24/h2-10,16,19H,11-12H2,1H3/b25-17+
InChIKeyNZBJRDUYVDMVET-KOEQRZSOSA-N
MW389.37 g/mol
LogP4.16
Rot. Bonds4

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

methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate (PubChem CID 57004195) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate
PubChem CID57004195
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Namemethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate
SMILESCOC(=O)C/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3/c1-28-18(26)12-25-17-11-16(13-6-3-2-4-7-13)20(27)19(17)14-8-5-9-15(10-14)21(22,23)24/h2-10,16,19H,11-12H2,1H3/b25-17+
InChIKeyNZBJRDUYVDMVET-KOEQRZSOSA-N
XLogP4.16
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate?
The IUPAC name of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate (CID 57004195) is methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate?
The canonical SMILES for methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate is COC(=O)C/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate?
The InChIKey is NZBJRDUYVDMVET-KOEQRZSOSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-28-18(26)12-25-17-11-16(13-6-3-2-4-7-13)20(27)19(17)14-8-5-9-15(10-14)21(22,23)24/h2-10,16,19H,11-12H2,1H3/b25-17+.
What are the key properties of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate?
methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate has a molecular weight of 389.37 g/mol, XLogP of 4.16, 4 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]acetate is sourced from PubChem (CID 57004195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).