4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide

C27H28F3N3O3S — CID 162557953

IUPAC4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide
SMILESCCOc1cc(S(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1C(N)=NO
InChIInChI=1S/C27H28F3N3O3S/c1-4-36-24-14-21(10-11-22(24)25(31)32-34)37(35)33-16-26(2,3)15-19-13-18(7-12-23(19)33)17-5-8-20(9-6-17)27(28,29)30/h5-14,34H,4,15-16H2,1-3H3,(H2,31,32)
InChIKeyQOIGOSCBIIQLLC-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.98
Rot. Bonds6

About 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide

4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide (PubChem CID 162557953) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide
PubChem CID162557953
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Name4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide
SMILESCCOc1cc(S(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1C(N)=NO
InChIInChI=1S/C27H28F3N3O3S/c1-4-36-24-14-21(10-11-22(24)25(31)32-34)37(35)33-16-26(2,3)15-19-13-18(7-12-23(19)33)17-5-8-20(9-6-17)27(28,29)30/h5-14,34H,4,15-16H2,1-3H3,(H2,31,32)
InChIKeyQOIGOSCBIIQLLC-UHFFFAOYSA-N
XLogP5.98
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
CID 70943011
4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 162586281
N,N-diethylethanamine;4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-ethoxybenzonitrile;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-ethoxyphenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-ethoxyphenyl]-4H-1,2-oxazol-5-one;4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorobenzonitrile;methanamine
CID 160840210
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
CID 143907419
N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide
CID 76698503
N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide
CID 174578989
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 79177638
2-ethoxy-N'-hydroxy-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 58596086
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
[2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl] carbamate
CID 175568841
4-butoxy-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
CID 43267718

Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide (CID 162557953) is 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide is CCOc1cc(S(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1C(N)=NO.
What is the InChIKey of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide?
The InChIKey is QOIGOSCBIIQLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-4-36-24-14-21(10-11-22(24)25(31)32-34)37(35)33-16-26(2,3)15-19-13-18(7-12-23(19)33)17-5-8-20(9-6-17)27(28,29)30/h5-14,34H,4,15-16H2,1-3H3,(H2,31,32).
What are the key properties of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide?
4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide has a molecular weight of 531.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 162557953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).