tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

C21H22BrF4N5O2S — CID 166466100

IUPACtert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H22BrF4N5O2S/c1-20(2,3)33-19(32)30-7-5-10(6-8-30)31-17-11-9-12(21(24,25)26)13(22)14(23)15(11)27-18(34-4)16(17)28-29-31/h9-10H,5-8H2,1-4H3
InChIKeySKCPSPAJVZSXCK-UHFFFAOYSA-N
MW564.40 g/mol
LogP6.19
Rot. Bonds2

About tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 166466100) has the molecular formula C21H22BrF4N5O2S and a molecular weight of 564.40 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID166466100
Molecular FormulaC21H22BrF4N5O2S
Molecular Weight564.40 g/mol
Exact Mass563.06
IUPAC Nametert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H22BrF4N5O2S/c1-20(2,3)33-19(32)30-7-5-10(6-8-30)31-17-11-9-12(21(24,25)26)13(22)14(23)15(11)27-18(34-4)16(17)28-29-31/h9-10H,5-8H2,1-4H3
InChIKeySKCPSPAJVZSXCK-UHFFFAOYSA-N
XLogP6.19
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.40
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 166466100) is tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is SKCPSPAJVZSXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF4N5O2S/c1-20(2,3)33-19(32)30-7-5-10(6-8-30)31-17-11-9-12(21(24,25)26)13(22)14(23)15(11)27-18(34-4)16(17)28-29-31/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 564.40 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166466100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).