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

C25H23F4N3OS — CID 162586281

IUPAC4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(Sc2ccc(C(N)=NO)c(F)c2)C1
InChIInChI=1S/C25H23F4N3OS/c1-24(2)13-17-11-16(15-3-6-18(7-4-15)25(27,28)29)5-10-22(17)32(14-24)34-19-8-9-20(21(26)12-19)23(30)31-33/h3-12,33H,13-14H2,1-2H3,(H2,30,31)
InChIKeySMJIJXCVKMQKET-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.70
Rot. Bonds4

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

4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 162586281) has the molecular formula C25H23F4N3OS and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID162586281
Molecular FormulaC25H23F4N3OS
Molecular Weight489.54 g/mol
Exact Mass489.15
IUPAC Name4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(Sc2ccc(C(N)=NO)c(F)c2)C1
InChIInChI=1S/C25H23F4N3OS/c1-24(2)13-17-11-16(15-3-6-18(7-4-15)25(27,28)29)5-10-22(17)32(14-24)34-19-8-9-20(21(26)12-19)23(30)31-33/h3-12,33H,13-14H2,1-2H3,(H2,30,31)
InChIKeySMJIJXCVKMQKET-UHFFFAOYSA-N
XLogP6.70
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.70
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 162586281) is 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(Sc2ccc(C(N)=NO)c(F)c2)C1.
What is the InChIKey of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is SMJIJXCVKMQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3OS/c1-24(2)13-17-11-16(15-3-6-18(7-4-15)25(27,28)29)5-10-22(17)32(14-24)34-19-8-9-20(21(26)12-19)23(30)31-33/h3-12,33H,13-14H2,1-2H3,(H2,30,31).
What are the key properties of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 489.54 g/mol, XLogP of 6.70, 4 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]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 162586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).