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

C25H23F4N3O3S — CID 87945896

IUPAC4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(/C(N)=N/O)c(F)c2)C1
InChIInChI=1S/C25H23F4N3O3S/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)36(34,35)19-8-9-20(21(26)12-19)23(30)31-33/h3-12,33H,13-14H2,1-2H3,(H2,30,31)
InChIKeyBECBWGYYTDHHHR-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.38
Rot. Bonds4

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

4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 87945896) has the molecular formula C25H23F4N3O3S and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID87945896
Molecular FormulaC25H23F4N3O3S
Molecular Weight521.54 g/mol
Exact Mass521.14
IUPAC Name4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(/C(N)=N/O)c(F)c2)C1
InChIInChI=1S/C25H23F4N3O3S/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)36(34,35)19-8-9-20(21(26)12-19)23(30)31-33/h3-12,33H,13-14H2,1-2H3,(H2,30,31)
InChIKeyBECBWGYYTDHHHR-UHFFFAOYSA-N
XLogP5.38
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 87945896) is 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(/C(N)=N/O)c(F)c2)C1.
What is the InChIKey of 4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is BECBWGYYTDHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3S/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)36(34,35)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]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 521.54 g/mol, XLogP of 5.38, 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]sulfonyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 87945896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).