1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol

C28H32BrNO3 — CID 67740025

IUPAC1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol
SMILESOC(c1ccccc1)C(CC(O)(c1ccc(Br)cc1)N1CCCCC1)C(O)c1ccccc1
InChIInChI=1S/C28H32BrNO3/c29-24-16-14-23(15-17-24)28(33,30-18-8-3-9-19-30)20-25(26(31)21-10-4-1-5-11-21)27(32)22-12-6-2-7-13-22/h1-2,4-7,10-17,25-27,31-33H,3,8-9,18-20H2
InChIKeyOSEHARGAJQGJGD-UHFFFAOYSA-N
MW510.47 g/mol
LogP5.55
Rot. Bonds8

About 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol

1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol (PubChem CID 67740025) has the molecular formula C28H32BrNO3 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol
PubChem CID67740025
Molecular FormulaC28H32BrNO3
Molecular Weight510.47 g/mol
Exact Mass509.16
IUPAC Name1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol
SMILESOC(c1ccccc1)C(CC(O)(c1ccc(Br)cc1)N1CCCCC1)C(O)c1ccccc1
InChIInChI=1S/C28H32BrNO3/c29-24-16-14-23(15-17-24)28(33,30-18-8-3-9-19-30)20-25(26(31)21-10-4-1-5-11-21)27(32)22-12-6-2-7-13-22/h1-2,4-7,10-17,25-27,31-33H,3,8-9,18-20H2
InChIKeyOSEHARGAJQGJGD-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol?
The IUPAC name of 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol (CID 67740025) is 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol.
What is the SMILES notation for 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol?
The canonical SMILES for 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol is OC(c1ccccc1)C(CC(O)(c1ccc(Br)cc1)N1CCCCC1)C(O)c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol?
The InChIKey is OSEHARGAJQGJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrNO3/c29-24-16-14-23(15-17-24)28(33,30-18-8-3-9-19-30)20-25(26(31)21-10-4-1-5-11-21)27(32)22-12-6-2-7-13-22/h1-2,4-7,10-17,25-27,31-33H,3,8-9,18-20H2.
What are the key properties of 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol?
1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol has a molecular weight of 510.47 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[hydroxy(phenyl)methyl]-4-phenyl-1-piperidin-1-ylbutane-1,4-diol is sourced from PubChem (CID 67740025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).