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

C21H26BrF3N2O4 — CID 21094342

IUPACtert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)OC1=C(C=CC2=C1C(=CC(=N2)OC(C)C)C(F)(F)F)Br
InChIInChI=1S/C21H26BrF3N2O4/c1-7-15(27-19(28)31-20(4,5)6)30-18-13(22)8-9-14-17(18)12(21(23,24)25)10-16(26-14)29-11(2)3/h8-11,15H,7H2,1-6H3,(H,27,28)
InChIKeyDJEVVMJOVMAVHE-UHFFFAOYSA-N
MW507.30 g/mol
LogP6.60
Rot. Bonds8

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

tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate (PubChem CID 21094342) has the molecular formula C21H26BrF3N2O4 and a molecular weight of 507.30 g/mol. Its IUPAC name is tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate
PubChem CID21094342
Molecular FormulaC21H26BrF3N2O4
Molecular Weight507.30 g/mol
Exact Mass506.10
IUPAC Nametert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)OC1=C(C=CC2=C1C(=CC(=N2)OC(C)C)C(F)(F)F)Br
InChIInChI=1S/C21H26BrF3N2O4/c1-7-15(27-19(28)31-20(4,5)6)30-18-13(22)8-9-14-17(18)12(21(23,24)25)10-16(26-14)29-11(2)3/h8-11,15H,7H2,1-6H3,(H,27,28)
InChIKeyDJEVVMJOVMAVHE-UHFFFAOYSA-N
XLogP6.60
TPSA69.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity600

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate (CID 21094342) is tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate is CCC(NC(=O)OC(C)(C)C)OC1=C(C=CC2=C1C(=CC(=N2)OC(C)C)C(F)(F)F)Br.
What is the InChIKey of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate?
The InChIKey is DJEVVMJOVMAVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF3N2O4/c1-7-15(27-19(28)31-20(4,5)6)30-18-13(22)8-9-14-17(18)12(21(23,24)25)10-16(26-14)29-11(2)3/h8-11,15H,7H2,1-6H3,(H,27,28).
What are the key properties of tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate?
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate has a molecular weight of 507.30 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]oxypropyl]carbamate is sourced from PubChem (CID 21094342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).