1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea

C21H16F3N3O2 — CID 90579896

IUPAC1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC#CCOc1cccc2cccnc12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)16-9-1-2-10-17(16)27-20(28)26-12-3-4-14-29-18-11-5-7-15-8-6-13-25-19(15)18/h1-2,5-11,13H,12,14H2,(H2,26,27,28)
InChIKeyCSOKXPZENSHIJT-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.46
Rot. Bonds4

About 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 90579896) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID90579896
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC#CCOc1cccc2cccnc12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)16-9-1-2-10-17(16)27-20(28)26-12-3-4-14-29-18-11-5-7-15-8-6-13-25-19(15)18/h1-2,5-11,13H,12,14H2,(H2,26,27,28)
InChIKeyCSOKXPZENSHIJT-UHFFFAOYSA-N
XLogP4.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
CID 90579722
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
1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea
CID 90579893
N-(4-quinolin-8-yloxybut-2-ynyl)pentanamide
CID 90579647
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
1-(2-ethylphenyl)-3-(2-quinolin-8-yloxyethyl)urea
CID 112976035
4-phenyl-N-(4-quinolin-8-yloxybut-2-ynyl)butanamide
CID 90579761
N-(2-tert-butylphenyl)-2-quinolin-8-yloxyacetamide
CID 31050049
N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964
1-(8-hydroxyquinolin-7-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 67279636
3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579692

Frequently Asked Questions

What is the IUPAC name of 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 90579896) is 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCC#CCOc1cccc2cccnc12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is CSOKXPZENSHIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)16-9-1-2-10-17(16)27-20(28)26-12-3-4-14-29-18-11-5-7-15-8-6-13-25-19(15)18/h1-2,5-11,13H,12,14H2,(H2,26,27,28).
What are the key properties of 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 399.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90579896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).