4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide

C26H26F3N3O — CID 162557946

IUPAC4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1cc(N2CCC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1C(N)=NO
InChIInChI=1S/C26H26F3N3O/c1-16-14-20(9-10-21(16)24(30)31-33)32-13-12-25(2,3)22-15-18(6-11-23(22)32)17-4-7-19(8-5-17)26(27,28)29/h4-11,14-15,33H,12-13H2,1-3H3,(H2,30,31)
InChIKeyFWHAGTLPBATZHP-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.59
Rot. Bonds3

About 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide

4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide (PubChem CID 162557946) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
PubChem CID162557946
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1cc(N2CCC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1C(N)=NO
InChIInChI=1S/C26H26F3N3O/c1-16-14-20(9-10-21(16)24(30)31-33)32-13-12-25(2,3)22-15-18(6-11-23(22)32)17-4-7-19(8-5-17)26(27,28)29/h4-11,14-15,33H,12-13H2,1-3H3,(H2,30,31)
InChIKeyFWHAGTLPBATZHP-UHFFFAOYSA-N
XLogP6.59
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide?
The IUPAC name of 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide (CID 162557946) is 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide?
The canonical SMILES for 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide is Cc1cc(N2CCC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1C(N)=NO.
What is the InChIKey of 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide?
The InChIKey is FWHAGTLPBATZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O/c1-16-14-20(9-10-21(16)24(30)31-33)32-13-12-25(2,3)22-15-18(6-11-23(22)32)17-4-7-19(8-5-17)26(27,28)29/h4-11,14-15,33H,12-13H2,1-3H3,(H2,30,31).
What are the key properties of 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide?
4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide has a molecular weight of 453.51 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide is sourced from PubChem (CID 162557946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).