N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide

C24H23F6N3O3 — CID 139517476

IUPACN-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(COC1CC(CC(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2
InChIInChI=1S/C24H23F6N3O3/c25-23(26,27)8-13-5-16(6-13)36-9-19(34)32-21-10-22(11-21,12-21)33-20(35)18-3-1-14-7-15(24(28,29)30)2-4-17(14)31-18/h1-4,7,13,16H,5-6,8-12H2,(H,32,34)(H,33,35)
InChIKeyNYFSQWLSXQUARP-UHFFFAOYSA-N
MW515.45 g/mol
LogP4.52
Rot. Bonds7

About N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide

N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 139517476) has the molecular formula C24H23F6N3O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID139517476
Molecular FormulaC24H23F6N3O3
Molecular Weight515.45 g/mol
Exact Mass515.16
IUPAC NameN-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(COC1CC(CC(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2
InChIInChI=1S/C24H23F6N3O3/c25-23(26,27)8-13-5-16(6-13)36-9-19(34)32-21-10-22(11-21,12-21)33-20(35)18-3-1-14-7-15(24(28,29)30)2-4-17(14)31-18/h1-4,7,13,16H,5-6,8-12H2,(H,32,34)(H,33,35)
InChIKeyNYFSQWLSXQUARP-UHFFFAOYSA-N
XLogP4.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide (CID 139517476) is N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide is O=C(COC1CC(CC(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2.
What is the InChIKey of N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is NYFSQWLSXQUARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O3/c25-23(26,27)8-13-5-16(6-13)36-9-19(34)32-21-10-22(11-21,12-21)33-20(35)18-3-1-14-7-15(24(28,29)30)2-4-17(14)31-18/h1-4,7,13,16H,5-6,8-12H2,(H,32,34)(H,33,35).
What are the key properties of N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 515.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 139517476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).