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

C24H29F3N2O3 — CID 68970957

IUPACtert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H29F3N2O3/c1-16-6-5-7-20(28-16)31-21(17-8-10-19(11-9-17)24(25,26)27)18-12-14-29(15-13-18)22(30)32-23(2,3)4/h5-11,18,21H,12-15H2,1-4H3
InChIKeyXMRWAQLBFLGPMH-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.18
Rot. Bonds4

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

tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 68970957) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID68970957
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Nametert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H29F3N2O3/c1-16-6-5-7-20(28-16)31-21(17-8-10-19(11-9-17)24(25,26)27)18-12-14-29(15-13-18)22(30)32-23(2,3)4/h5-11,18,21H,12-15H2,1-4H3
InChIKeyXMRWAQLBFLGPMH-UHFFFAOYSA-N
XLogP6.18
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (CID 68970957) is tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is Cc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is XMRWAQLBFLGPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-16-6-5-7-20(28-16)31-21(17-8-10-19(11-9-17)24(25,26)27)18-12-14-29(15-13-18)22(30)32-23(2,3)4/h5-11,18,21H,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68970957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).