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

C27H24F3NO3 — CID 57088484

IUPACmethyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
SMILESCCC(/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C27H24F3NO3/c1-3-22(26(33)34-2)31-23-15-21(20-13-7-9-16-8-4-5-12-19(16)20)25(32)24(23)17-10-6-11-18(14-17)27(28,29)30/h4-14,21-22,24H,3,15H2,1-2H3/b31-23+
InChIKeyKXNZLJFLECMRLR-UQRQXUALSA-N
MW467.49 g/mol
LogP6.09
Rot. Bonds5

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

methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate (PubChem CID 57088484) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
PubChem CID57088484
Molecular FormulaC27H24F3NO3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Namemethyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
SMILESCCC(/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C27H24F3NO3/c1-3-22(26(33)34-2)31-23-15-21(20-13-7-9-16-8-4-5-12-19(16)20)25(32)24(23)17-10-6-11-18(14-17)27(28,29)30/h4-14,21-22,24H,3,15H2,1-2H3/b31-23+
InChIKeyKXNZLJFLECMRLR-UQRQXUALSA-N
XLogP6.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
CID 57251375
5-ethyl-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57194570
3-(ethylamino)-5-naphthalen-1-yl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153157
tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
CID 164672807
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
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate?
The IUPAC name of methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate (CID 57088484) is methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate.
What is the SMILES notation for methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate?
The canonical SMILES for methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate is CCC(/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate?
The InChIKey is KXNZLJFLECMRLR-UQRQXUALSA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-3-22(26(33)34-2)31-23-15-21(20-13-7-9-16-8-4-5-12-19(16)20)25(32)24(23)17-10-6-11-18(14-17)27(28,29)30/h4-14,21-22,24H,3,15H2,1-2H3/b31-23+.
What are the key properties of methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate?
methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate has a molecular weight of 467.49 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate is sourced from PubChem (CID 57088484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).