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

C23H21F6N3O3 — CID 139517570

IUPAC6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
SMILESO=C(COC1CC(C(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2
InChIInChI=1S/C23H21F6N3O3/c24-22(25,26)13-2-4-16-12(5-13)1-3-17(30-16)19(34)32-21-9-20(10-21,11-21)31-18(33)8-35-15-6-14(7-15)23(27,28)29/h1-5,14-15H,6-11H2,(H,31,33)(H,32,34)
InChIKeyRZXSUGMMBWKKLS-UHFFFAOYSA-N
MW501.43 g/mol
LogP4.13
Rot. Bonds6

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

6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (PubChem CID 139517570) has the molecular formula C23H21F6N3O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
PubChem CID139517570
Molecular FormulaC23H21F6N3O3
Molecular Weight501.43 g/mol
Exact Mass501.15
IUPAC Name6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
SMILESO=C(COC1CC(C(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2
InChIInChI=1S/C23H21F6N3O3/c24-22(25,26)13-2-4-16-12(5-13)1-3-17(30-16)19(34)32-21-9-20(10-21,11-21)31-18(33)8-35-15-6-14(7-15)23(27,28)29/h1-5,14-15H,6-11H2,(H,31,33)(H,32,34)
InChIKeyRZXSUGMMBWKKLS-UHFFFAOYSA-N
XLogP4.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
The IUPAC name of 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (CID 139517570) is 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide.
What is the SMILES notation for 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
The canonical SMILES for 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide is O=C(COC1CC(C(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2.
What is the InChIKey of 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
The InChIKey is RZXSUGMMBWKKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O3/c24-22(25,26)13-2-4-16-12(5-13)1-3-17(30-16)19(34)32-21-9-20(10-21,11-21)31-18(33)8-35-15-6-14(7-15)23(27,28)29/h1-5,14-15H,6-11H2,(H,31,33)(H,32,34).
What are the key properties of 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide has a molecular weight of 501.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide is sourced from PubChem (CID 139517570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).