(2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C20H25BrN2O4 — CID 172689713

IUPAC(2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H25BrN2O4/c21-15-5-7-16(8-6-15)22-9-13-1-3-14(4-2-13)10-23-11-18(25)20(27)19(26)17(23)12-24/h1-8,17-20,22,24-27H,9-12H2/t17-,18+,19-,20-/m1/s1
InChIKeyBNALAPRDXHRZML-IYWMVGAKSA-N
MW437.33 g/mol
LogP1.32
Rot. Bonds6

About (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 172689713) has the molecular formula C20H25BrN2O4 and a molecular weight of 437.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID172689713
Molecular FormulaC20H25BrN2O4
Molecular Weight437.33 g/mol
Exact Mass436.10
IUPAC Name(2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H25BrN2O4/c21-15-5-7-16(8-6-15)22-9-13-1-3-14(4-2-13)10-23-11-18(25)20(27)19(26)17(23)12-24/h1-8,17-20,22,24-27H,9-12H2/t17-,18+,19-,20-/m1/s1
InChIKeyBNALAPRDXHRZML-IYWMVGAKSA-N
XLogP1.32
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 172689713) is (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CNc2ccc(Br)cc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is BNALAPRDXHRZML-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H25BrN2O4/c21-15-5-7-16(8-6-15)22-9-13-1-3-14(4-2-13)10-23-11-18(25)20(27)19(26)17(23)12-24/h1-8,17-20,22,24-27H,9-12H2/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 437.33 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[[4-[(4-bromoanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 172689713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).