N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide

C26H24F6N2O3 — CID 155181088

IUPACN'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide
SMILESNC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C26H24F6N2O3/c27-25(28,29)18-11-15(12-19(14-18)26(30,31)32)10-17-7-6-16-13-20(8-9-21(16)24(17)37)34-23(36)5-3-1-2-4-22(33)35/h8-14H,1-7H2,(H2,33,35)(H,34,36)/b17-10+
InChIKeyUAHMWSQJNRNRLD-LICLKQGHSA-N
MW526.48 g/mol
LogP6.31
Rot. Bonds8

About N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide

N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide (PubChem CID 155181088) has the molecular formula C26H24F6N2O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide.

Molecular Properties

Compound NameN'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide
PubChem CID155181088
Molecular FormulaC26H24F6N2O3
Molecular Weight526.48 g/mol
Exact Mass526.17
IUPAC NameN'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide
SMILESNC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C26H24F6N2O3/c27-25(28,29)18-11-15(12-19(14-18)26(30,31)32)10-17-7-6-16-13-20(8-9-21(16)24(17)37)34-23(36)5-3-1-2-4-22(33)35/h8-14H,1-7H2,(H2,33,35)(H,34,36)/b17-10+
InChIKeyUAHMWSQJNRNRLD-LICLKQGHSA-N
XLogP6.31
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide?
The IUPAC name of N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide (CID 155181088) is N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide.
What is the SMILES notation for N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide?
The canonical SMILES for N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide is NC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide?
The InChIKey is UAHMWSQJNRNRLD-LICLKQGHSA-N. The full InChI is InChI=1S/C26H24F6N2O3/c27-25(28,29)18-11-15(12-19(14-18)26(30,31)32)10-17-7-6-16-13-20(8-9-21(16)24(17)37)34-23(36)5-3-1-2-4-22(33)35/h8-14H,1-7H2,(H2,33,35)(H,34,36)/b17-10+.
What are the key properties of N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide?
N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide has a molecular weight of 526.48 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide is sourced from PubChem (CID 155181088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).