(1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol

C22H28ClNO4 — CID 6708443

IUPAC(1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol
SMILESOCc1ccc([C@@H](O)C[C@@H](O)CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H28ClNO4/c23-19-7-5-18(6-8-19)22(28)9-11-24(12-10-22)14-20(26)13-21(27)17-3-1-16(15-25)2-4-17/h1-8,20-21,25-28H,9-15H2/t20-,21+/m1/s1
InChIKeySTCBIWUDARFZOG-RTWAWAEBSA-N
MW405.92 g/mol
LogP2.60
Rot. Bonds7

About (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol

(1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol (PubChem CID 6708443) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol
PubChem CID6708443
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name(1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol
SMILESOCc1ccc([C@@H](O)C[C@@H](O)CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H28ClNO4/c23-19-7-5-18(6-8-19)22(28)9-11-24(12-10-22)14-20(26)13-21(27)17-3-1-16(15-25)2-4-17/h1-8,20-21,25-28H,9-15H2/t20-,21+/m1/s1
InChIKeySTCBIWUDARFZOG-RTWAWAEBSA-N
XLogP2.60
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.92
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol with MolForge

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Related Compounds

4-(4-chlorophenyl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 18552686
4-(4-chlorophenyl)-1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 849886
(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol
CID 6708402
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 51501544
4-(4-chlorophenyl)-1-ethylpiperidin-4-ol
CID 60895332
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 51501534
4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol
CID 176515285
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 51501506
4-(4-fluorophenyl)-1-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]piperidin-4-ol
CID 51501336
1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 51501364
1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 51501484
4-(4-fluorophenyl)-1-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]piperidin-4-ol
CID 51501554

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol?
The IUPAC name of (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol (CID 6708443) is (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol.
What is the SMILES notation for (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol?
The canonical SMILES for (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol is OCc1ccc([C@@H](O)C[C@@H](O)CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol?
The InChIKey is STCBIWUDARFZOG-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H28ClNO4/c23-19-7-5-18(6-8-19)22(28)9-11-24(12-10-22)14-20(26)13-21(27)17-3-1-16(15-25)2-4-17/h1-8,20-21,25-28H,9-15H2/t20-,21+/m1/s1.
What are the key properties of (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol?
(1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol has a molecular weight of 405.92 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol is sourced from PubChem (CID 6708443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).