4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol

C20H23Br2NO3 — CID 54193766

IUPAC4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
SMILESC[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(O)(c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C20H23Br2NO3/c1-13(19(25)14-2-4-18(24)5-3-14)23-8-6-20(26,7-9-23)15-10-16(21)12-17(22)11-15/h2-5,10-13,19,24-26H,6-9H2,1H3/t13-,19+/m1/s1
InChIKeyPKIAYXFPBPETBK-YJYMSZOUSA-N
MW485.22 g/mol
LogP4.32
Rot. Bonds4

About 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol

4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol (PubChem CID 54193766) has the molecular formula C20H23Br2NO3 and a molecular weight of 485.22 g/mol. Its IUPAC name is 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
PubChem CID54193766
Molecular FormulaC20H23Br2NO3
Molecular Weight485.22 g/mol
Exact Mass483.00
IUPAC Name4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
SMILESC[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(O)(c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C20H23Br2NO3/c1-13(19(25)14-2-4-18(24)5-3-14)23-8-6-20(26,7-9-23)15-10-16(21)12-17(22)11-15/h2-5,10-13,19,24-26H,6-9H2,1H3/t13-,19+/m1/s1
InChIKeyPKIAYXFPBPETBK-YJYMSZOUSA-N
XLogP4.32
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.22
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol?
The IUPAC name of 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol (CID 54193766) is 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol?
The canonical SMILES for 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol is C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(O)(c2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol?
The InChIKey is PKIAYXFPBPETBK-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H23Br2NO3/c1-13(19(25)14-2-4-18(24)5-3-14)23-8-6-20(26,7-9-23)15-10-16(21)12-17(22)11-15/h2-5,10-13,19,24-26H,6-9H2,1H3/t13-,19+/m1/s1.
What are the key properties of 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol?
4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol has a molecular weight of 485.22 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol is sourced from PubChem (CID 54193766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).