1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine

C28H31FN4O — CID 14013353

IUPAC1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine
SMILESCOc1ccc(CCN2CCC(Cc3nc4cnccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31FN4O/c1-34-25-8-4-21(5-9-25)11-15-32-16-12-22(13-17-32)18-28-31-26-19-30-14-10-27(26)33(28)20-23-2-6-24(29)7-3-23/h2-10,14,19,22H,11-13,15-18,20H2,1H3
InChIKeyYJWQNNQNFMSFCL-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.12
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine

1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine (PubChem CID 14013353) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine
PubChem CID14013353
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine
SMILESCOc1ccc(CCN2CCC(Cc3nc4cnccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31FN4O/c1-34-25-8-4-21(5-9-25)11-15-32-16-12-22(13-17-32)18-28-31-26-19-30-14-10-27(26)33(28)20-23-2-6-24(29)7-3-23/h2-10,14,19,22H,11-13,15-18,20H2,1H3
InChIKeyYJWQNNQNFMSFCL-UHFFFAOYSA-N
XLogP5.12
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine (CID 14013353) is 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine is COc1ccc(CCN2CCC(Cc3nc4cnccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine?
The InChIKey is YJWQNNQNFMSFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-34-25-8-4-21(5-9-25)11-15-32-16-12-22(13-17-32)18-28-31-26-19-30-14-10-27(26)33(28)20-23-2-6-24(29)7-3-23/h2-10,14,19,22H,11-13,15-18,20H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine?
1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine has a molecular weight of 458.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 14013353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).