tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate

C21H23F3N4O2 — CID 129240691

IUPACtert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)27-15-9-14(21(22,23)24)11-28(12-15)17-7-6-13(10-25)18-16(17)5-4-8-26-18/h4-8,14-15H,9,11-12H2,1-3H3,(H,27,29)/t14-,15+/m0/s1
InChIKeyZGKXBNFKJAJMNH-LSDHHAIUSA-N
MW420.44 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 129240691) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID129240691
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Nametert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)27-15-9-14(21(22,23)24)11-28(12-15)17-7-6-13(10-25)18-16(17)5-4-8-26-18/h4-8,14-15H,9,11-12H2,1-3H3,(H,27,29)/t14-,15+/m0/s1
InChIKeyZGKXBNFKJAJMNH-LSDHHAIUSA-N
XLogP4.39
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate (CID 129240691) is tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is ZGKXBNFKJAJMNH-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)27-15-9-14(21(22,23)24)11-28(12-15)17-7-6-13(10-25)18-16(17)5-4-8-26-18/h4-8,14-15H,9,11-12H2,1-3H3,(H,27,29)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 420.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 129240691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).