5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

C26H21F6NO2 — CID 57141679

IUPAC5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESC/N=C1\CC(c2c(C(F)(F)F)c(C)cc3cccc(OC)c23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F6NO2/c1-13-10-14-7-5-9-19(35-3)21(14)22(23(13)26(30,31)32)17-12-18(33-2)20(24(17)34)15-6-4-8-16(11-15)25(27,28)29/h4-11,17,20H,12H2,1-3H3/b33-18+
InChIKeyZHQZLMJGZQXWMB-DPNNOFEESA-N
MW493.45 g/mol
LogP7.11
Rot. Bonds3

About 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57141679) has the molecular formula C26H21F6NO2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57141679
Molecular FormulaC26H21F6NO2
Molecular Weight493.45 g/mol
Exact Mass493.15
IUPAC Name5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESC/N=C1\CC(c2c(C(F)(F)F)c(C)cc3cccc(OC)c23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F6NO2/c1-13-10-14-7-5-9-19(35-3)21(14)22(23(13)26(30,31)32)17-12-18(33-2)20(24(17)34)15-6-4-8-16(11-15)25(27,28)29/h4-11,17,20H,12H2,1-3H3/b33-18+
InChIKeyZHQZLMJGZQXWMB-DPNNOFEESA-N
XLogP7.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57141679) is 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is C/N=C1\CC(c2c(C(F)(F)F)c(C)cc3cccc(OC)c23)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is ZHQZLMJGZQXWMB-DPNNOFEESA-N. The full InChI is InChI=1S/C26H21F6NO2/c1-13-10-14-7-5-9-19(35-3)21(14)22(23(13)26(30,31)32)17-12-18(33-2)20(24(17)34)15-6-4-8-16(11-15)25(27,28)29/h4-11,17,20H,12H2,1-3H3/b33-18+.
What are the key properties of 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 493.45 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57141679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).