1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol

C29H38F3NO5 — CID 154463530

IUPAC1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(N2CCC(CC(OC3CCCCO3)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C29H38F3NO5/c1-2-24(34)20-36-25-12-8-23(9-13-25)33-16-14-21(15-17-33)19-27(37-28-5-3-4-18-35-28)22-6-10-26(11-7-22)38-29(30,31)32/h6-13,21,24,27-28,34H,2-5,14-20H2,1H3
InChIKeyKGSWCIKZPSOPLU-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.63
Rot. Bonds11

About 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol

1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol (PubChem CID 154463530) has the molecular formula C29H38F3NO5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol
PubChem CID154463530
Molecular FormulaC29H38F3NO5
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(N2CCC(CC(OC3CCCCO3)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C29H38F3NO5/c1-2-24(34)20-36-25-12-8-23(9-13-25)33-16-14-21(15-17-33)19-27(37-28-5-3-4-18-35-28)22-6-10-26(11-7-22)38-29(30,31)32/h6-13,21,24,27-28,34H,2-5,14-20H2,1H3
InChIKeyKGSWCIKZPSOPLU-UHFFFAOYSA-N
XLogP6.63
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol (CID 154463530) is 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol is CCC(O)COc1ccc(N2CCC(CC(OC3CCCCO3)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol?
The InChIKey is KGSWCIKZPSOPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3NO5/c1-2-24(34)20-36-25-12-8-23(9-13-25)33-16-14-21(15-17-33)19-27(37-28-5-3-4-18-35-28)22-6-10-26(11-7-22)38-29(30,31)32/h6-13,21,24,27-28,34H,2-5,14-20H2,1H3.
What are the key properties of 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol?
1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol has a molecular weight of 537.62 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(oxan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 154463530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).