4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine

C29H36FN3O — CID 135216532

IUPAC4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine
SMILESCCc1c(C)ncc(-c2ccc(OCCc3ccc(C)c(F)c3)cn2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C29H36FN3O/c1-6-24-21(3)31-19-25(28(24)33-14-12-29(4,5)13-15-33)27-10-9-23(18-32-27)34-16-11-22-8-7-20(2)26(30)17-22/h7-10,17-19H,6,11-16H2,1-5H3
InChIKeyXUBVQKCVEDUBQH-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.71
Rot. Bonds7

About 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine

4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine (PubChem CID 135216532) has the molecular formula C29H36FN3O and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine
PubChem CID135216532
Molecular FormulaC29H36FN3O
Molecular Weight461.63 g/mol
Exact Mass461.28
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine
SMILESCCc1c(C)ncc(-c2ccc(OCCc3ccc(C)c(F)c3)cn2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C29H36FN3O/c1-6-24-21(3)31-19-25(28(24)33-14-12-29(4,5)13-15-33)27-10-9-23(18-32-27)34-16-11-22-8-7-20(2)26(30)17-22/h7-10,17-19H,6,11-16H2,1-5H3
InChIKeyXUBVQKCVEDUBQH-UHFFFAOYSA-N
XLogP6.71
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine (CID 135216532) is 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine is CCc1c(C)ncc(-c2ccc(OCCc3ccc(C)c(F)c3)cn2)c1N1CCC(C)(C)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine?
The InChIKey is XUBVQKCVEDUBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O/c1-6-24-21(3)31-19-25(28(24)33-14-12-29(4,5)13-15-33)27-10-9-23(18-32-27)34-16-11-22-8-7-20(2)26(30)17-22/h7-10,17-19H,6,11-16H2,1-5H3.
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine?
4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine has a molecular weight of 461.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine is sourced from PubChem (CID 135216532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).