2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine

C27H38F2N2O4 — CID 171598824

IUPAC2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine
SMILESCCCCOc1ccc(-c2c(F)cc(N3CCC(C(OC)OC)CC3)cc2F)c(OCCCC)n1
InChIInChI=1S/C27H38F2N2O4/c1-5-7-15-34-24-10-9-21(26(30-24)35-16-8-6-2)25-22(28)17-20(18-23(25)29)31-13-11-19(12-14-31)27(32-3)33-4/h9-10,17-19,27H,5-8,11-16H2,1-4H3
InChIKeyPGGLIUZYWBAMHY-UHFFFAOYSA-N
MW492.61 g/mol
LogP6.22
Rot. Bonds13

About 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine

2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine (PubChem CID 171598824) has the molecular formula C27H38F2N2O4 and a molecular weight of 492.61 g/mol. Its IUPAC name is 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine.

Molecular Properties

Compound Name2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine
PubChem CID171598824
Molecular FormulaC27H38F2N2O4
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Name2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine
SMILESCCCCOc1ccc(-c2c(F)cc(N3CCC(C(OC)OC)CC3)cc2F)c(OCCCC)n1
InChIInChI=1S/C27H38F2N2O4/c1-5-7-15-34-24-10-9-21(26(30-24)35-16-8-6-2)25-22(28)17-20(18-23(25)29)31-13-11-19(12-14-31)27(32-3)33-4/h9-10,17-19,27H,5-8,11-16H2,1-4H3
InChIKeyPGGLIUZYWBAMHY-UHFFFAOYSA-N
XLogP6.22
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine?
The IUPAC name of 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine (CID 171598824) is 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine.
What is the SMILES notation for 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine?
The canonical SMILES for 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine is CCCCOc1ccc(-c2c(F)cc(N3CCC(C(OC)OC)CC3)cc2F)c(OCCCC)n1.
What is the InChIKey of 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine?
The InChIKey is PGGLIUZYWBAMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N2O4/c1-5-7-15-34-24-10-9-21(26(30-24)35-16-8-6-2)25-22(28)17-20(18-23(25)29)31-13-11-19(12-14-31)27(32-3)33-4/h9-10,17-19,27H,5-8,11-16H2,1-4H3.
What are the key properties of 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine?
2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine has a molecular weight of 492.61 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine is sourced from PubChem (CID 171598824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).