methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate

C19H16F3NO4 — CID 154390829

IUPACmethyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate
SMILESCNC1C(C(=O)OC)=C(c2cccc(C(F)(F)F)c2)C(=O)C1c1ccco1
InChIInChI=1S/C19H16F3NO4/c1-23-16-14(12-7-4-8-27-12)17(24)13(15(16)18(25)26-2)10-5-3-6-11(9-10)19(20,21)22/h3-9,14,16,23H,1-2H3
InChIKeyLGUFOCCXYZOCNM-UHFFFAOYSA-N
MW379.33 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate

methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate (PubChem CID 154390829) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate
PubChem CID154390829
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Namemethyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate
SMILESCNC1C(C(=O)OC)=C(c2cccc(C(F)(F)F)c2)C(=O)C1c1ccco1
InChIInChI=1S/C19H16F3NO4/c1-23-16-14(12-7-4-8-27-12)17(24)13(15(16)18(25)26-2)10-5-3-6-11(9-10)19(20,21)22/h3-9,14,16,23H,1-2H3
InChIKeyLGUFOCCXYZOCNM-UHFFFAOYSA-N
XLogP3.18
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173
5-cyclopentyl-3-(methylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153254
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate
CID 70426462

Frequently Asked Questions

What is the IUPAC name of methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate?
The IUPAC name of methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate (CID 154390829) is methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate is CNC1C(C(=O)OC)=C(c2cccc(C(F)(F)F)c2)C(=O)C1c1ccco1.
What is the InChIKey of methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate?
The InChIKey is LGUFOCCXYZOCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c1-23-16-14(12-7-4-8-27-12)17(24)13(15(16)18(25)26-2)10-5-3-6-11(9-10)19(20,21)22/h3-9,14,16,23H,1-2H3.
What are the key properties of methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate?
methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate has a molecular weight of 379.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 154390829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).