(3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol

C28H32BrNO3 — CID 67740024

IUPAC(3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol
SMILESOC(CCCN1CC[C@](O)(c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C28H32BrNO3/c29-24-15-13-21(14-16-24)26(31)12-7-18-30-19-17-28(33,23-10-5-2-6-11-23)25(20-30)27(32)22-8-3-1-4-9-22/h1-6,8-11,13-16,25-27,31-33H,7,12,17-20H2/t25-,26?,27?,28+/m1/s1
InChIKeyZGONUHSMJPXEPA-INOUNFLJSA-N
MW510.47 g/mol
LogP5.21
Rot. Bonds8

About (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol

(3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol (PubChem CID 67740024) has the molecular formula C28H32BrNO3 and a molecular weight of 510.47 g/mol. Its IUPAC name is (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol
PubChem CID67740024
Molecular FormulaC28H32BrNO3
Molecular Weight510.47 g/mol
Exact Mass509.16
IUPAC Name(3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol
SMILESOC(CCCN1CC[C@](O)(c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C28H32BrNO3/c29-24-15-13-21(14-16-24)26(31)12-7-18-30-19-17-28(33,23-10-5-2-6-11-23)25(20-30)27(32)22-8-3-1-4-9-22/h1-6,8-11,13-16,25-27,31-33H,7,12,17-20H2/t25-,26?,27?,28+/m1/s1
InChIKeyZGONUHSMJPXEPA-INOUNFLJSA-N
XLogP5.21
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol?
The IUPAC name of (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol (CID 67740024) is (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol is OC(CCCN1CC[C@](O)(c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(Br)cc1.
What is the InChIKey of (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol?
The InChIKey is ZGONUHSMJPXEPA-INOUNFLJSA-N. The full InChI is InChI=1S/C28H32BrNO3/c29-24-15-13-21(14-16-24)26(31)12-7-18-30-19-17-28(33,23-10-5-2-6-11-23)25(20-30)27(32)22-8-3-1-4-9-22/h1-6,8-11,13-16,25-27,31-33H,7,12,17-20H2/t25-,26?,27?,28+/m1/s1.
What are the key properties of (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol?
(3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol has a molecular weight of 510.47 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 67740024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).