N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide

C26H27F6NO2 — CID 18794630

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide
SMILESCCCCCCC1CCc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C26H27F6NO2/c1-2-3-4-5-6-17-7-8-18-13-19(9-10-22(18)23(17)34)24(35)33-15-16-11-20(25(27,28)29)14-21(12-16)26(30,31)32/h9-14,17H,2-8,15H2,1H3,(H,33,35)
InChIKeyGVMBTSCOQCDVKB-UHFFFAOYSA-N
MW499.50 g/mol
LogP7.37
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide (PubChem CID 18794630) has the molecular formula C26H27F6NO2 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide
PubChem CID18794630
Molecular FormulaC26H27F6NO2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide
SMILESCCCCCCC1CCc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C26H27F6NO2/c1-2-3-4-5-6-17-7-8-18-13-19(9-10-22(18)23(17)34)24(35)33-15-16-11-20(25(27,28)29)14-21(12-16)26(30,31)32/h9-14,17H,2-8,15H2,1H3,(H,33,35)
InChIKeyGVMBTSCOQCDVKB-UHFFFAOYSA-N
XLogP7.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide (CID 18794630) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide is CCCCCCC1CCc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2C1=O.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide?
The InChIKey is GVMBTSCOQCDVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6NO2/c1-2-3-4-5-6-17-7-8-18-13-19(9-10-22(18)23(17)34)24(35)33-15-16-11-20(25(27,28)29)14-21(12-16)26(30,31)32/h9-14,17H,2-8,15H2,1H3,(H,33,35).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-hexyl-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxamide is sourced from PubChem (CID 18794630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).