tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride

C35H40Cl2F6N4O2 — CID 159332384

IUPACtert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)c3cccnc23)CC1.Cl.Cl.FC(F)(F)c1ccc(C2CCNCC2)c2ncccc12
InChIInChI=1S/C20H23F3N2O2.C15H15F3N2.2ClH/c1-19(2,3)27-18(26)25-11-8-13(9-12-25)14-6-7-16(20(21,22)23)15-5-4-10-24-17(14)15;16-15(17,18)13-4-3-11(10-5-8-19-9-6-10)14-12(13)2-1-7-20-14;;/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10,19H,5-6,8-9H2;2*1H
InChIKeySPOJDBZDGGMGJU-UHFFFAOYSA-N
MW733.63 g/mol
LogP9.93
Rot. Bonds2

About tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride

tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride (PubChem CID 159332384) has the molecular formula C35H40Cl2F6N4O2 and a molecular weight of 733.63 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride
PubChem CID159332384
Molecular FormulaC35H40Cl2F6N4O2
Molecular Weight733.63 g/mol
Exact Mass732.24
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)c3cccnc23)CC1.Cl.Cl.FC(F)(F)c1ccc(C2CCNCC2)c2ncccc12
InChIInChI=1S/C20H23F3N2O2.C15H15F3N2.2ClH/c1-19(2,3)27-18(26)25-11-8-13(9-12-25)14-6-7-16(20(21,22)23)15-5-4-10-24-17(14)15;16-15(17,18)13-4-3-11(10-5-8-19-9-6-10)14-12(13)2-1-7-20-14;;/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10,19H,5-6,8-9H2;2*1H
InChIKeySPOJDBZDGGMGJU-UHFFFAOYSA-N
XLogP9.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.63
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride (CID 159332384) is tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride is CC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)c3cccnc23)CC1.Cl.Cl.FC(F)(F)c1ccc(C2CCNCC2)c2ncccc12.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride?
The InChIKey is SPOJDBZDGGMGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2.C15H15F3N2.2ClH/c1-19(2,3)27-18(26)25-11-8-13(9-12-25)14-6-7-16(20(21,22)23)15-5-4-10-24-17(14)15;16-15(17,18)13-4-3-11(10-5-8-19-9-6-10)14-12(13)2-1-7-20-14;;/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10,19H,5-6,8-9H2;2*1H.
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride?
tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride has a molecular weight of 733.63 g/mol, XLogP of 9.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]piperidine-1-carboxylate;8-piperidin-4-yl-5-(trifluoromethyl)quinoline;dihydrochloride is sourced from PubChem (CID 159332384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).