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

C23H30BrF3N2O4 — CID 21094409

IUPACtert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate
SMILESCCCCC(NC(=O)OC(C)(C)C)Oc1c(Br)ccc2nc(OC(C)C)cc(C(F)(F)F)c12
InChIInChI=1S/C23H30BrF3N2O4/c1-7-8-9-17(29-21(30)33-22(4,5)6)32-20-15(24)10-11-16-19(20)14(23(25,26)27)12-18(28-16)31-13(2)3/h10-13,17H,7-9H2,1-6H3,(H,29,30)
InChIKeyYZBBTKDWOBJHIU-UHFFFAOYSA-N
MW535.40 g/mol
LogP7.22
Rot. Bonds8

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

tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate (PubChem CID 21094409) has the molecular formula C23H30BrF3N2O4 and a molecular weight of 535.40 g/mol. Its IUPAC name is tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate
PubChem CID21094409
Molecular FormulaC23H30BrF3N2O4
Molecular Weight535.40 g/mol
Exact Mass534.13
IUPAC Nametert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate
SMILESCCCCC(NC(=O)OC(C)(C)C)Oc1c(Br)ccc2nc(OC(C)C)cc(C(F)(F)F)c12
InChIInChI=1S/C23H30BrF3N2O4/c1-7-8-9-17(29-21(30)33-22(4,5)6)32-20-15(24)10-11-16-19(20)14(23(25,26)27)12-18(28-16)31-13(2)3/h10-13,17H,7-9H2,1-6H3,(H,29,30)
InChIKeyYZBBTKDWOBJHIU-UHFFFAOYSA-N
XLogP7.22
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.40
LogP ≤ 57.22
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]oxypentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate (CID 21094409) is tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate is CCCCC(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]oxypentyl]carbamate?
The InChIKey is YZBBTKDWOBJHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrF3N2O4/c1-7-8-9-17(29-21(30)33-22(4,5)6)32-20-15(24)10-11-16-19(20)14(23(25,26)27)12-18(28-16)31-13(2)3/h10-13,17H,7-9H2,1-6H3,(H,29,30).
What are the key properties of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate?
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate has a molecular weight of 535.40 g/mol, XLogP of 7.22, 8 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]oxypentyl]carbamate is sourced from PubChem (CID 21094409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).