tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate

C28H35F3N4O2 — CID 146329430

IUPACtert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN[C@H]2CC(c3ccc(C#N)c4ncccc34)C[C@@H](C(F)(F)F)C2)C1
InChIInChI=1S/C28H35F3N4O2/c1-27(2,3)37-26(36)35-11-5-6-18(17-35)16-34-22-13-20(12-21(14-22)28(29,30)31)23-9-8-19(15-32)25-24(23)7-4-10-33-25/h4,7-10,18,20-22,34H,5-6,11-14,16-17H2,1-3H3/t18?,20?,21-,22+/m1/s1
InChIKeyLBPLJKKVFNKLQU-HRAFCDAUSA-N
MW516.61 g/mol
LogP6.16
Rot. Bonds4

About tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 146329430) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate
PubChem CID146329430
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Nametert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN[C@H]2CC(c3ccc(C#N)c4ncccc34)C[C@@H](C(F)(F)F)C2)C1
InChIInChI=1S/C28H35F3N4O2/c1-27(2,3)37-26(36)35-11-5-6-18(17-35)16-34-22-13-20(12-21(14-22)28(29,30)31)23-9-8-19(15-32)25-24(23)7-4-10-33-25/h4,7-10,18,20-22,34H,5-6,11-14,16-17H2,1-3H3/t18?,20?,21-,22+/m1/s1
InChIKeyLBPLJKKVFNKLQU-HRAFCDAUSA-N
XLogP6.16
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate (CID 146329430) is tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CN[C@H]2CC(c3ccc(C#N)c4ncccc34)C[C@@H](C(F)(F)F)C2)C1.
What is the InChIKey of tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is LBPLJKKVFNKLQU-HRAFCDAUSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-27(2,3)37-26(36)35-11-5-6-18(17-35)16-34-22-13-20(12-21(14-22)28(29,30)31)23-9-8-19(15-32)25-24(23)7-4-10-33-25/h4,7-10,18,20-22,34H,5-6,11-14,16-17H2,1-3H3/t18?,20?,21-,22+/m1/s1.
What are the key properties of tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146329430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).