(2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol

C22H28ClN3O — CID 168678999

IUPAC(2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol
SMILESO[C@H]1CCN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H28ClN3O/c23-18-6-4-17(5-7-18)15-20-16-21(27)10-14-26(20)19-8-12-25(13-9-19)22-3-1-2-11-24-22/h1-7,11,19-21,27H,8-10,12-16H2/t20-,21-/m0/s1
InChIKeyCXIGLDSYMMZZPZ-SFTDATJTSA-N
MW385.94 g/mol
LogP3.77
Rot. Bonds4

About (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol

(2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol (PubChem CID 168678999) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol
PubChem CID168678999
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name(2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol
SMILESO[C@H]1CCN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H28ClN3O/c23-18-6-4-17(5-7-18)15-20-16-21(27)10-14-26(20)19-8-12-25(13-9-19)22-3-1-2-11-24-22/h1-7,11,19-21,27H,8-10,12-16H2/t20-,21-/m0/s1
InChIKeyCXIGLDSYMMZZPZ-SFTDATJTSA-N
XLogP3.77
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol?
The IUPAC name of (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol (CID 168678999) is (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol.
What is the SMILES notation for (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol?
The canonical SMILES for (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol is O[C@H]1CCN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol?
The InChIKey is CXIGLDSYMMZZPZ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28ClN3O/c23-18-6-4-17(5-7-18)15-20-16-21(27)10-14-26(20)19-8-12-25(13-9-19)22-3-1-2-11-24-22/h1-7,11,19-21,27H,8-10,12-16H2/t20-,21-/m0/s1.
What are the key properties of (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol?
(2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol has a molecular weight of 385.94 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-4-ol is sourced from PubChem (CID 168678999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).