tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate

C22H28BrF3N2O4 — CID 21094340

IUPACtert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)Oc1c(Br)ccc2nc(OC(C)C)cc(C(F)(F)F)c12
InChIInChI=1S/C22H28BrF3N2O4/c1-7-8-16(28-20(29)32-21(4,5)6)31-19-14(23)9-10-15-18(19)13(22(24,25)26)11-17(27-15)30-12(2)3/h9-12,16H,7-8H2,1-6H3,(H,28,29)
InChIKeyGNEXGGWXZCLHON-UHFFFAOYSA-N
MW521.37 g/mol
LogP6.83
Rot. Bonds7

About tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate

tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate (PubChem CID 21094340) has the molecular formula C22H28BrF3N2O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate
PubChem CID21094340
Molecular FormulaC22H28BrF3N2O4
Molecular Weight521.37 g/mol
Exact Mass520.12
IUPAC Nametert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)Oc1c(Br)ccc2nc(OC(C)C)cc(C(F)(F)F)c12
InChIInChI=1S/C22H28BrF3N2O4/c1-7-8-16(28-20(29)32-21(4,5)6)31-19-14(23)9-10-15-18(19)13(22(24,25)26)11-17(27-15)30-12(2)3/h9-12,16H,7-8H2,1-6H3,(H,28,29)
InChIKeyGNEXGGWXZCLHON-UHFFFAOYSA-N
XLogP6.83
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate (CID 21094340) is tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate is CCCC(NC(=O)OC(C)(C)C)Oc1c(Br)ccc2nc(OC(C)C)cc(C(F)(F)F)c12.
What is the InChIKey of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate?
The InChIKey is GNEXGGWXZCLHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF3N2O4/c1-7-8-16(28-20(29)32-21(4,5)6)31-19-14(23)9-10-15-18(19)13(22(24,25)26)11-17(27-15)30-12(2)3/h9-12,16H,7-8H2,1-6H3,(H,28,29).
What are the key properties of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate?
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate has a molecular weight of 521.37 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate is sourced from PubChem (CID 21094340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).