3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine

C32H31F5N2O — CID 162398339

IUPAC3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccccn3)nc2-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C32H31F5N2O/c1-2-3-4-5-6-7-8-11-20-40-22-15-13-21(14-16-22)23-17-18-25(24-12-9-10-19-38-24)39-32(23)26-27(33)29(35)31(37)30(36)28(26)34/h9-10,12-19H,2-8,11,20H2,1H3
InChIKeyUXJMSGWOLTWOFW-UHFFFAOYSA-N
MW554.60 g/mol
LogP9.69
Rot. Bonds13

About 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine

3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine (PubChem CID 162398339) has the molecular formula C32H31F5N2O and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
PubChem CID162398339
Molecular FormulaC32H31F5N2O
Molecular Weight554.60 g/mol
Exact Mass554.24
IUPAC Name3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccccn3)nc2-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C32H31F5N2O/c1-2-3-4-5-6-7-8-11-20-40-22-15-13-21(14-16-22)23-17-18-25(24-12-9-10-19-38-24)39-32(23)26-27(33)29(35)31(37)30(36)28(26)34/h9-10,12-19H,2-8,11,20H2,1H3
InChIKeyUXJMSGWOLTWOFW-UHFFFAOYSA-N
XLogP9.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Bisacodyl
CID 2391
Pilavapadin
CID 118419773
4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777738
(2S,3S)-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10499614
US10155760, Example 45
CID 118419778
US10155760, Example 37
CID 118420200
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
US10155760, Example 50
CID 118429668
US10155760, Example 44
CID 118429748
US10155760, Example 35
CID 118429827

Frequently Asked Questions

What is the IUPAC name of 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine?
The IUPAC name of 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine (CID 162398339) is 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine.
What is the SMILES notation for 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine?
The canonical SMILES for 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine is CCCCCCCCCCOc1ccc(-c2ccc(-c3ccccn3)nc2-c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine?
The InChIKey is UXJMSGWOLTWOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N2O/c1-2-3-4-5-6-7-8-11-20-40-22-15-13-21(14-16-22)23-17-18-25(24-12-9-10-19-38-24)39-32(23)26-27(33)29(35)31(37)30(36)28(26)34/h9-10,12-19H,2-8,11,20H2,1H3.
What are the key properties of 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine?
3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine has a molecular weight of 554.60 g/mol, XLogP of 9.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine is sourced from PubChem (CID 162398339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).