methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate

C23H22F3NO3 — CID 22153072

IUPACmethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate
SMILESCCC(NC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)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/h4-12,17-18,27H,3,13H2,1-2H3
InChIKeyOCLXKNCZORFJLB-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.71
Rot. Bonds6

About methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate

methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate (PubChem CID 22153072) 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]cyclopenten-1-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate
PubChem CID22153072
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namemethyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate
SMILESCCC(NC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)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/h4-12,17-18,27H,3,13H2,1-2H3
InChIKeyOCLXKNCZORFJLB-UHFFFAOYSA-N
XLogP4.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate?
The IUPAC name of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate (CID 22153072) is methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate.
What is the SMILES notation for methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate?
The canonical SMILES for methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate is CCC(NC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)C1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate?
The InChIKey is OCLXKNCZORFJLB-UHFFFAOYSA-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/h4-12,17-18,27H,3,13H2,1-2H3.
What are the key properties of methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate?
methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate has a molecular weight of 417.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 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]cyclopenten-1-yl]amino]butanoate is sourced from PubChem (CID 22153072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).