tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

C25H31F3N2O3 — CID 68968876

IUPACtert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2(C)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C25H31F3N2O3/c1-17-7-6-8-20(29-17)32-21(18-9-11-19(12-10-18)25(26,27)28)24(5)13-15-30(16-14-24)22(31)33-23(2,3)4/h6-12,21H,13-16H2,1-5H3
InChIKeyXIQPLHNXGAKTLM-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.57
Rot. Bonds4

About tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 68968876) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID68968876
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2(C)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C25H31F3N2O3/c1-17-7-6-8-20(29-17)32-21(18-9-11-19(12-10-18)25(26,27)28)24(5)13-15-30(16-14-24)22(31)33-23(2,3)4/h6-12,21H,13-16H2,1-5H3
InChIKeyXIQPLHNXGAKTLM-UHFFFAOYSA-N
XLogP6.57
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (CID 68968876) is tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is Cc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2(C)CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is XIQPLHNXGAKTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-17-7-6-8-20(29-17)32-21(18-9-11-19(12-10-18)25(26,27)28)24(5)13-15-30(16-14-24)22(31)33-23(2,3)4/h6-12,21H,13-16H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68968876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).