N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen

C25H26F3N3O2 — CID 143907434

IUPACN'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen
SMILESN/C(=N\COCO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.[H][H]
InChIInChI=1S/C25H24F3N3O2.H2/c26-25(27,28)21-8-3-17(4-9-21)19-7-12-23-20(14-19)2-1-13-31(23)22-10-5-18(6-11-22)24(29)30-15-33-16-32;/h3-12,14,32H,1-2,13,15-16H2,(H2,29,30);1H
InChIKeyGCOMEHSFFGJFKO-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.33
Rot. Bonds6

About N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen

N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen (PubChem CID 143907434) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen.

Molecular Properties

Compound NameN'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen
PubChem CID143907434
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC NameN'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen
SMILESN/C(=N\COCO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.[H][H]
InChIInChI=1S/C25H24F3N3O2.H2/c26-25(27,28)21-8-3-17(4-9-21)19-7-12-23-20(14-19)2-1-13-31(23)22-10-5-18(6-11-22)24(29)30-15-33-16-32;/h3-12,14,32H,1-2,13,15-16H2,(H2,29,30);1H
InChIKeyGCOMEHSFFGJFKO-UHFFFAOYSA-N
XLogP5.33
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-Hydroxy-4-[6-(4-trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-benzamidine
CID 86665131
N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
CID 87237874
[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]methanimine
CID 89121330
3-{4-[6-(4-Trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926521
3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932221
4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
CID 143907440
N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
CID 153251882
3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174612545
N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
CID 143907435
2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol
CID 158056619
4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 162557946

Frequently Asked Questions

What is the IUPAC name of N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen?
The IUPAC name of N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen (CID 143907434) is N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen.
What is the SMILES notation for N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen?
The canonical SMILES for N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen is N/C(=N\COCO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.[H][H].
What is the InChIKey of N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen?
The InChIKey is GCOMEHSFFGJFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2.H2/c26-25(27,28)21-8-3-17(4-9-21)19-7-12-23-20(14-19)2-1-13-31(23)22-10-5-18(6-11-22)24(29)30-15-33-16-32;/h3-12,14,32H,1-2,13,15-16H2,(H2,29,30);1H.
What are the key properties of N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen?
N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen has a molecular weight of 457.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(hydroxymethoxymethyl)-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide;molecular hydrogen is sourced from PubChem (CID 143907434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).