3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline

C25H28F2N2O2 — CID 134158003

IUPAC3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline
SMILESCOc1ccc2cc(CN3CCC(F)(F)[C@H](CCc4ccccc4)C3)c(OC)nc2c1
InChIInChI=1S/C25H28F2N2O2/c1-30-22-11-9-19-14-20(24(31-2)28-23(19)15-22)16-29-13-12-25(26,27)21(17-29)10-8-18-6-4-3-5-7-18/h3-7,9,11,14-15,21H,8,10,12-13,16-17H2,1-2H3/t21-/m1/s1
InChIKeyFNCLEZBVCKWDBP-OAQYLSRUSA-N
MW426.51 g/mol
LogP5.34
Rot. Bonds7

About 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline

3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline (PubChem CID 134158003) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline.

Molecular Properties

Compound Name3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline
PubChem CID134158003
Molecular FormulaC25H28F2N2O2
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Name3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline
SMILESCOc1ccc2cc(CN3CCC(F)(F)[C@H](CCc4ccccc4)C3)c(OC)nc2c1
InChIInChI=1S/C25H28F2N2O2/c1-30-22-11-9-19-14-20(24(31-2)28-23(19)15-22)16-29-13-12-25(26,27)21(17-29)10-8-18-6-4-3-5-7-18/h3-7,9,11,14-15,21H,8,10,12-13,16-17H2,1-2H3/t21-/m1/s1
InChIKeyFNCLEZBVCKWDBP-OAQYLSRUSA-N
XLogP5.34
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline?
The IUPAC name of 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline (CID 134158003) is 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline.
What is the SMILES notation for 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline?
The canonical SMILES for 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline is COc1ccc2cc(CN3CCC(F)(F)[C@H](CCc4ccccc4)C3)c(OC)nc2c1.
What is the InChIKey of 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline?
The InChIKey is FNCLEZBVCKWDBP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28F2N2O2/c1-30-22-11-9-19-14-20(24(31-2)28-23(19)15-22)16-29-13-12-25(26,27)21(17-29)10-8-18-6-4-3-5-7-18/h3-7,9,11,14-15,21H,8,10,12-13,16-17H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline?
3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline has a molecular weight of 426.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2,7-dimethoxyquinoline is sourced from PubChem (CID 134158003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).