propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate

C29H31F3N2O4 — CID 89474369

IUPACpropyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C29H31F3N2O4/c1-2-19-36-28(35)26-10-6-9-23(33-26)20-34-17-15-24(16-18-34)37-27(21-7-4-3-5-8-21)22-11-13-25(14-12-22)38-29(30,31)32/h3-14,24,27H,2,15-20H2,1H3
InChIKeyKRSGSEXZNUNNRO-UHFFFAOYSA-N
MW528.57 g/mol
LogP6.32
Rot. Bonds10

About propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate

propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 89474369) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID89474369
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Namepropyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C29H31F3N2O4/c1-2-19-36-28(35)26-10-6-9-23(33-26)20-34-17-15-24(16-18-34)37-27(21-7-4-3-5-8-21)22-11-13-25(14-12-22)38-29(30,31)32/h3-14,24,27H,2,15-20H2,1H3
InChIKeyKRSGSEXZNUNNRO-UHFFFAOYSA-N
XLogP6.32
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate (CID 89474369) is propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate is CCCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)n1.
What is the InChIKey of propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is KRSGSEXZNUNNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-2-19-36-28(35)26-10-6-9-23(33-26)20-34-17-15-24(16-18-34)37-27(21-7-4-3-5-8-21)22-11-13-25(14-12-22)38-29(30,31)32/h3-14,24,27H,2,15-20H2,1H3.
What are the key properties of propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 89474369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).