2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine

C28H32ClFN4O2 — CID 168817309

IUPAC2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine
SMILESC=Cc1cnc(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)n1CC1CCCO1
InChIInChI=1S/C28H32ClFN4O2/c1-2-23-16-31-27(34(23)17-24-5-4-14-35-24)18-33-12-10-20(11-13-33)26-6-3-7-28(32-26)36-19-21-8-9-22(29)15-25(21)30/h2-3,6-9,15-16,20,24H,1,4-5,10-14,17-19H2
InChIKeyNUKMUGITWQZVID-UHFFFAOYSA-N
MW511.04 g/mol
LogP5.85
Rot. Bonds9

About 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine

2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine (PubChem CID 168817309) has the molecular formula C28H32ClFN4O2 and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine
PubChem CID168817309
Molecular FormulaC28H32ClFN4O2
Molecular Weight511.04 g/mol
Exact Mass510.22
IUPAC Name2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine
SMILESC=Cc1cnc(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)n1CC1CCCO1
InChIInChI=1S/C28H32ClFN4O2/c1-2-23-16-31-27(34(23)17-24-5-4-14-35-24)18-33-12-10-20(11-13-33)26-6-3-7-28(32-26)36-19-21-8-9-22(29)15-25(21)30/h2-3,6-9,15-16,20,24H,1,4-5,10-14,17-19H2
InChIKeyNUKMUGITWQZVID-UHFFFAOYSA-N
XLogP5.85
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine (CID 168817309) is 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine is C=Cc1cnc(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)n1CC1CCCO1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine?
The InChIKey is NUKMUGITWQZVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O2/c1-2-23-16-31-27(34(23)17-24-5-4-14-35-24)18-33-12-10-20(11-13-33)26-6-3-7-28(32-26)36-19-21-8-9-22(29)15-25(21)30/h2-3,6-9,15-16,20,24H,1,4-5,10-14,17-19H2.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine?
2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine has a molecular weight of 511.04 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methoxy]-6-[1-[[5-ethenyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]pyridine is sourced from PubChem (CID 168817309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).