(3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol

C24H19BrF2N2O2 — CID 46932138

IUPAC(3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol
SMILESO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br
InChIInChI=1S/C24H19BrF2N2O2/c25-21-22(17-7-3-5-14-4-1-2-6-16(14)17)29-31-23(21)18-13-28-11-10-24(18,30)15-8-9-19(26)20(27)12-15/h1-9,12,18,28,30H,10-11,13H2/t18-,24+/m1/s1
InChIKeyYRFOMLDHCYGMMU-KOSHJBKYSA-N
MW485.33 g/mol
LogP5.50
Rot. Bonds3

About (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol

(3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol (PubChem CID 46932138) has the molecular formula C24H19BrF2N2O2 and a molecular weight of 485.33 g/mol. Its IUPAC name is (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol
PubChem CID46932138
Molecular FormulaC24H19BrF2N2O2
Molecular Weight485.33 g/mol
Exact Mass484.06
IUPAC Name(3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol
SMILESO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br
InChIInChI=1S/C24H19BrF2N2O2/c25-21-22(17-7-3-5-14-4-1-2-6-16(14)17)29-31-23(21)18-13-28-11-10-24(18,30)15-8-9-19(26)20(27)12-15/h1-9,12,18,28,30H,10-11,13H2/t18-,24+/m1/s1
InChIKeyYRFOMLDHCYGMMU-KOSHJBKYSA-N
XLogP5.50
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol?
The IUPAC name of (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol (CID 46932138) is (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol is O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br.
What is the InChIKey of (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol?
The InChIKey is YRFOMLDHCYGMMU-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H19BrF2N2O2/c25-21-22(17-7-3-5-14-4-1-2-6-16(14)17)29-31-23(21)18-13-28-11-10-24(18,30)15-8-9-19(26)20(27)12-15/h1-9,12,18,28,30H,10-11,13H2/t18-,24+/m1/s1.
What are the key properties of (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol?
(3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol has a molecular weight of 485.33 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)piperidin-4-ol is sourced from PubChem (CID 46932138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).