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

C23H20F3N3O — CID 87237874

IUPACN'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C23H20F3N3O/c24-23(25,26)19-8-3-15(4-9-19)17-7-12-21-18(14-17)2-1-13-29(21)20-10-5-16(6-11-20)22(27)28-30/h3-12,14,30H,1-2,13H2,(H2,27,28)
InChIKeyAZQHWDPWYKYHSI-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.55
Rot. Bonds3

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

N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide (PubChem CID 87237874) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
PubChem CID87237874
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C23H20F3N3O/c24-23(25,26)19-8-3-15(4-9-19)17-7-12-21-18(14-17)2-1-13-29(21)20-10-5-16(6-11-20)22(27)28-30/h3-12,14,30H,1-2,13H2,(H2,27,28)
InChIKeyAZQHWDPWYKYHSI-UHFFFAOYSA-N
XLogP5.55
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.55
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 N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide (CID 87237874) is N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide is N/C(=N\O)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide?
The InChIKey is AZQHWDPWYKYHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c24-23(25,26)19-8-3-15(4-9-19)17-7-12-21-18(14-17)2-1-13-29(21)20-10-5-16(6-11-20)22(27)28-30/h3-12,14,30H,1-2,13H2,(H2,27,28).
What are the key properties of N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide?
N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide has a molecular weight of 411.43 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 87237874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).