[(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol

C18H28F2N2O2 — CID 72855932

IUPAC[(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H28F2N2O2/c1-21(5-6-24-2)9-15-7-16(13-23)12-22(11-15)10-14-3-4-17(19)18(20)8-14/h3-4,8,15-16,23H,5-7,9-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPYMXXVCJWQFSGJ-CVEARBPZSA-N
MW342.43 g/mol
LogP1.97
Rot. Bonds8

About [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol

[(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol (PubChem CID 72855932) has the molecular formula C18H28F2N2O2 and a molecular weight of 342.43 g/mol. Its IUPAC name is [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
PubChem CID72855932
Molecular FormulaC18H28F2N2O2
Molecular Weight342.43 g/mol
Exact Mass342.21
IUPAC Name[(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H28F2N2O2/c1-21(5-6-24-2)9-15-7-16(13-23)12-22(11-15)10-14-3-4-17(19)18(20)8-14/h3-4,8,15-16,23H,5-7,9-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPYMXXVCJWQFSGJ-CVEARBPZSA-N
XLogP1.97
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol 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 [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol (CID 72855932) is [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol is COCCN(C)C[C@H]1C[C@H](CO)CN(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol?
The InChIKey is PYMXXVCJWQFSGJ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28F2N2O2/c1-21(5-6-24-2)9-15-7-16(13-23)12-22(11-15)10-14-3-4-17(19)18(20)8-14/h3-4,8,15-16,23H,5-7,9-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol?
[(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol has a molecular weight of 342.43 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[(3,4-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 72855932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).