(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H26F2N6O2 — CID 67370651

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1cnc(OC2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nc1
InChIInChI=1S/C22H26F2N6O2/c1-15-10-26-21(27-11-15)32-18-5-7-29(8-6-18)16(2)22(31,12-30-14-25-13-28-30)19-4-3-17(23)9-20(19)24/h3-4,9-11,13-14,16,18,31H,5-8,12H2,1-2H3/t16-,22-/m1/s1
InChIKeyZEVLDFQYQKTITR-OPAMFIHVSA-N
MW444.49 g/mol
LogP2.47
Rot. Bonds7

About (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67370651) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67370651
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1cnc(OC2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nc1
InChIInChI=1S/C22H26F2N6O2/c1-15-10-26-21(27-11-15)32-18-5-7-29(8-6-18)16(2)22(31,12-30-14-25-13-28-30)19-4-3-17(23)9-20(19)24/h3-4,9-11,13-14,16,18,31H,5-8,12H2,1-2H3/t16-,22-/m1/s1
InChIKeyZEVLDFQYQKTITR-OPAMFIHVSA-N
XLogP2.47
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67370651) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1cnc(OC2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nc1.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is ZEVLDFQYQKTITR-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-15-10-26-21(27-11-15)32-18-5-7-29(8-6-18)16(2)22(31,12-30-14-25-13-28-30)19-4-3-17(23)9-20(19)24/h3-4,9-11,13-14,16,18,31H,5-8,12H2,1-2H3/t16-,22-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 444.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67370651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).