tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate

C28H36F3N3O3 — CID 68812020

IUPACtert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C28H36F3N3O3/c1-27(2,3)37-26(35)34-15-13-33(14-16-34)22-10-12-25(32-18-22)36-19-20-9-11-23(21-7-5-4-6-8-21)24(17-20)28(29,30)31/h9-12,17-18,21H,4-8,13-16,19H2,1-3H3
InChIKeyDHKKAIPQLIYIOA-UHFFFAOYSA-N
MW519.61 g/mol
LogP6.78
Rot. Bonds5

About tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 68812020) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID68812020
Molecular FormulaC28H36F3N3O3
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC Nametert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C28H36F3N3O3/c1-27(2,3)37-26(35)34-15-13-33(14-16-34)22-10-12-25(32-18-22)36-19-20-9-11-23(21-7-5-4-6-8-21)24(17-20)28(29,30)31/h9-12,17-18,21H,4-8,13-16,19H2,1-3H3
InChIKeyDHKKAIPQLIYIOA-UHFFFAOYSA-N
XLogP6.78
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate (CID 68812020) is tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DHKKAIPQLIYIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c1-27(2,3)37-26(35)34-15-13-33(14-16-34)22-10-12-25(32-18-22)36-19-20-9-11-23(21-7-5-4-6-8-21)24(17-20)28(29,30)31/h9-12,17-18,21H,4-8,13-16,19H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 68812020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).