tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate

C22H31F3N2O3 — CID 59506051

IUPACtert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCN(Cc3c(F)cc(F)cc3F)CC2)CC1
InChIInChI=1S/C22H31F3N2O3/c1-22(2,3)30-21(28)27-10-6-17(7-11-27)29-16-4-8-26(9-5-16)14-18-19(24)12-15(23)13-20(18)25/h12-13,16-17H,4-11,14H2,1-3H3
InChIKeyAAYZLVLYFOQGNM-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59506051) has the molecular formula C22H31F3N2O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59506051
Molecular FormulaC22H31F3N2O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Nametert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCN(Cc3c(F)cc(F)cc3F)CC2)CC1
InChIInChI=1S/C22H31F3N2O3/c1-22(2,3)30-21(28)27-10-6-17(7-11-27)29-16-4-8-26(9-5-16)14-18-19(24)12-15(23)13-20(18)25/h12-13,16-17H,4-11,14H2,1-3H3
InChIKeyAAYZLVLYFOQGNM-UHFFFAOYSA-N
XLogP4.48
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate (CID 59506051) is tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CCN(Cc3c(F)cc(F)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is AAYZLVLYFOQGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O3/c1-22(2,3)30-21(28)27-10-6-17(7-11-27)29-16-4-8-26(9-5-16)14-18-19(24)12-15(23)13-20(18)25/h12-13,16-17H,4-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59506051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).