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

C21H27BrN2O4 — CID 166941053

IUPAC(2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCc1cc(Br)cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1
InChIInChI=1S/C21H27BrN2O4/c1-13-6-16(22)8-17(7-13)23-9-14-2-4-15(5-3-14)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyOZCWOWOQOKWAIK-PLACYPQZSA-N
MW451.36 g/mol
LogP1.63
Rot. Bonds6

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

(2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 166941053) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID166941053
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Name(2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCc1cc(Br)cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1
InChIInChI=1S/C21H27BrN2O4/c1-13-6-16(22)8-17(7-13)23-9-14-2-4-15(5-3-14)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyOZCWOWOQOKWAIK-PLACYPQZSA-N
XLogP1.63
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 51.63
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-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 166941053) is (2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is Cc1cc(Br)cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1.
What is the InChIKey of (2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is OZCWOWOQOKWAIK-PLACYPQZSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c1-13-6-16(22)8-17(7-13)23-9-14-2-4-15(5-3-14)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 451.36 g/mol, XLogP of 1.63, 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-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 166941053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).