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

C29H28ClFN2O — CID 25254311

IUPAC3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline
SMILESCc1nc2ccc(N3CCCCC3)cc2c(-c2ccc(F)cc2)c1C(C)Oc1ccccc1Cl
InChIInChI=1S/C29H28ClFN2O/c1-19-28(20(2)34-27-9-5-4-8-25(27)30)29(21-10-12-22(31)13-11-21)24-18-23(14-15-26(24)32-19)33-16-6-3-7-17-33/h4-5,8-15,18,20H,3,6-7,16-17H2,1-2H3
InChIKeySLYJLBNVFBCTHS-UHFFFAOYSA-N
MW475.01 g/mol
LogP8.13
Rot. Bonds5

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

3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline (PubChem CID 25254311) has the molecular formula C29H28ClFN2O and a molecular weight of 475.01 g/mol. Its IUPAC name is 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline.

Molecular Properties

Compound Name3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline
PubChem CID25254311
Molecular FormulaC29H28ClFN2O
Molecular Weight475.01 g/mol
Exact Mass474.19
IUPAC Name3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline
SMILESCc1nc2ccc(N3CCCCC3)cc2c(-c2ccc(F)cc2)c1C(C)Oc1ccccc1Cl
InChIInChI=1S/C29H28ClFN2O/c1-19-28(20(2)34-27-9-5-4-8-25(27)30)29(21-10-12-22(31)13-11-21)24-18-23(14-15-26(24)32-19)33-16-6-3-7-17-33/h4-5,8-15,18,20H,3,6-7,16-17H2,1-2H3
InChIKeySLYJLBNVFBCTHS-UHFFFAOYSA-N
XLogP8.13
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline?
The IUPAC name of 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline (CID 25254311) is 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline.
What is the SMILES notation for 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline?
The canonical SMILES for 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline is Cc1nc2ccc(N3CCCCC3)cc2c(-c2ccc(F)cc2)c1C(C)Oc1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline?
The InChIKey is SLYJLBNVFBCTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O/c1-19-28(20(2)34-27-9-5-4-8-25(27)30)29(21-10-12-22(31)13-11-21)24-18-23(14-15-26(24)32-19)33-16-6-3-7-17-33/h4-5,8-15,18,20H,3,6-7,16-17H2,1-2H3.
What are the key properties of 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline?
3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline has a molecular weight of 475.01 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methyl-6-piperidin-1-ylquinoline is sourced from PubChem (CID 25254311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).