4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine

C33H39FN4O — CID 135216294

IUPAC4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine
SMILESCCc1c(C)nc(-c2cn(C)cn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C33H39FN4O/c1-6-28-23(2)36-31(29-21-37(5)22-35-29)30(32(28)38-18-16-33(3,4)17-19-38)25-9-13-27(14-10-25)39-20-15-24-7-11-26(34)12-8-24/h7-14,21-22H,6,15-20H2,1-5H3
InChIKeyWHGHFXVFSNPJMC-UHFFFAOYSA-N
MW526.70 g/mol
LogP7.41
Rot. Bonds8

About 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine

4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine (PubChem CID 135216294) has the molecular formula C33H39FN4O and a molecular weight of 526.70 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine
PubChem CID135216294
Molecular FormulaC33H39FN4O
Molecular Weight526.70 g/mol
Exact Mass526.31
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine
SMILESCCc1c(C)nc(-c2cn(C)cn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C33H39FN4O/c1-6-28-23(2)36-31(29-21-37(5)22-35-29)30(32(28)38-18-16-33(3,4)17-19-38)25-9-13-27(14-10-25)39-20-15-24-7-11-26(34)12-8-24/h7-14,21-22H,6,15-20H2,1-5H3
InChIKeyWHGHFXVFSNPJMC-UHFFFAOYSA-N
XLogP7.41
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine (CID 135216294) is 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine is CCc1c(C)nc(-c2cn(C)cn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine?
The InChIKey is WHGHFXVFSNPJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O/c1-6-28-23(2)36-31(29-21-37(5)22-35-29)30(32(28)38-18-16-33(3,4)17-19-38)25-9-13-27(14-10-25)39-20-15-24-7-11-26(34)12-8-24/h7-14,21-22H,6,15-20H2,1-5H3.
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine?
4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine has a molecular weight of 526.70 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)pyridine is sourced from PubChem (CID 135216294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).