N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide

C22H14F6N2O2 — CID 90579722

IUPACN-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC#CCOc1cccc2cccnc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H14F6N2O2/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)20(31)30-8-1-2-10-32-18-7-3-5-14-6-4-9-29-19(14)18/h3-7,9,11-13H,8,10H2,(H,30,31)
InChIKeyNOCUMFGIGAYWGL-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.08
Rot. Bonds4

About N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide

N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 90579722) has the molecular formula C22H14F6N2O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID90579722
Molecular FormulaC22H14F6N2O2
Molecular Weight452.35 g/mol
Exact Mass452.10
IUPAC NameN-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC#CCOc1cccc2cccnc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H14F6N2O2/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)20(31)30-8-1-2-10-32-18-7-3-5-14-6-4-9-29-19(14)18/h3-7,9,11-13H,8,10H2,(H,30,31)
InChIKeyNOCUMFGIGAYWGL-UHFFFAOYSA-N
XLogP5.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579692
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90579896
N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579752
2-chloro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579697
N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90579988
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90579313
N-(4-quinolin-8-yloxybut-2-ynyl)pentanamide
CID 90579647
5-(furan-2-yl)-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-3-carboxamide
CID 90579599
4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579786
4-phenyl-N-(4-quinolin-8-yloxybut-2-ynyl)butanamide
CID 90579761

Frequently Asked Questions

What is the IUPAC name of N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide (CID 90579722) is N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide is O=C(NCC#CCOc1cccc2cccnc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is NOCUMFGIGAYWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O2/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)20(31)30-8-1-2-10-32-18-7-3-5-14-6-4-9-29-19(14)18/h3-7,9,11-13H,8,10H2,(H,30,31).
What are the key properties of N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide?
N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 452.35 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 90579722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).