3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline

C29H28ClFN2O — CID 68856867

IUPAC3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline
SMILESCc1nc2ccc(N3CCCCC3)cc2c(-c2ccc(F)cc2)c1CCOc1ccccc1Cl
InChIInChI=1S/C29H28ClFN2O/c1-20-24(15-18-34-28-8-4-3-7-26(28)30)29(21-9-11-22(31)12-10-21)25-19-23(13-14-27(25)32-20)33-16-5-2-6-17-33/h3-4,7-14,19H,2,5-6,15-18H2,1H3
InChIKeyHKOGHMDSFBQNNE-UHFFFAOYSA-N
MW475.01 g/mol
LogP7.61
Rot. Bonds6

About 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline

3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline (PubChem CID 68856867) has the molecular formula C29H28ClFN2O and a molecular weight of 475.01 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline
PubChem CID68856867
Molecular FormulaC29H28ClFN2O
Molecular Weight475.01 g/mol
Exact Mass474.19
IUPAC Name3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline
SMILESCc1nc2ccc(N3CCCCC3)cc2c(-c2ccc(F)cc2)c1CCOc1ccccc1Cl
InChIInChI=1S/C29H28ClFN2O/c1-20-24(15-18-34-28-8-4-3-7-26(28)30)29(21-9-11-22(31)12-10-21)25-19-23(13-14-27(25)32-20)33-16-5-2-6-17-33/h3-4,7-14,19H,2,5-6,15-18H2,1H3
InChIKeyHKOGHMDSFBQNNE-UHFFFAOYSA-N
XLogP7.61
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline (CID 68856867) is 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline is Cc1nc2ccc(N3CCCCC3)cc2c(-c2ccc(F)cc2)c1CCOc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline?
The InChIKey is HKOGHMDSFBQNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O/c1-20-24(15-18-34-28-8-4-3-7-26(28)30)29(21-9-11-22(31)12-10-21)25-19-23(13-14-27(25)32-20)33-16-5-2-6-17-33/h3-4,7-14,19H,2,5-6,15-18H2,1H3.
What are the key properties of 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline?
3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline has a molecular weight of 475.01 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline is sourced from PubChem (CID 68856867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).