1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine

C29H37F4NO4 — CID 134486419

IUPAC1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine
SMILESCCCCON1C(C)(C)CC(c2ccc(-c3ccc(C4OCC(OCC)CO4)c(F)c3)c(F)c2)CC1(F)F
InChIInChI=1S/C29H37F4NO4/c1-5-7-12-38-34-28(3,4)15-21(16-29(34,32)33)19-8-10-23(25(30)13-19)20-9-11-24(26(31)14-20)27-36-17-22(18-37-27)35-6-2/h8-11,13-14,21-22,27H,5-7,12,15-18H2,1-4H3
InChIKeyBYYOUERLLFWZHJ-UHFFFAOYSA-N
MW539.61 g/mol
LogP7.36
Rot. Bonds9

About 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine

1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine (PubChem CID 134486419) has the molecular formula C29H37F4NO4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine.

Molecular Properties

Compound Name1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine
PubChem CID134486419
Molecular FormulaC29H37F4NO4
Molecular Weight539.61 g/mol
Exact Mass539.27
IUPAC Name1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine
SMILESCCCCON1C(C)(C)CC(c2ccc(-c3ccc(C4OCC(OCC)CO4)c(F)c3)c(F)c2)CC1(F)F
InChIInChI=1S/C29H37F4NO4/c1-5-7-12-38-34-28(3,4)15-21(16-29(34,32)33)19-8-10-23(25(30)13-19)20-9-11-24(26(31)14-20)27-36-17-22(18-37-27)35-6-2/h8-11,13-14,21-22,27H,5-7,12,15-18H2,1-4H3
InChIKeyBYYOUERLLFWZHJ-UHFFFAOYSA-N
XLogP7.36
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine?
The IUPAC name of 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine (CID 134486419) is 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine.
What is the SMILES notation for 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine?
The canonical SMILES for 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine is CCCCON1C(C)(C)CC(c2ccc(-c3ccc(C4OCC(OCC)CO4)c(F)c3)c(F)c2)CC1(F)F.
What is the InChIKey of 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine?
The InChIKey is BYYOUERLLFWZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F4NO4/c1-5-7-12-38-34-28(3,4)15-21(16-29(34,32)33)19-8-10-23(25(30)13-19)20-9-11-24(26(31)14-20)27-36-17-22(18-37-27)35-6-2/h8-11,13-14,21-22,27H,5-7,12,15-18H2,1-4H3.
What are the key properties of 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine?
1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine has a molecular weight of 539.61 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorophenyl]-3-fluorophenyl]-2,2-difluoro-6,6-dimethylpiperidine is sourced from PubChem (CID 134486419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).