(2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H24F2N6O2 — CID 67368357

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ncccn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N6O2/c1-15(28-9-5-17(6-10-28)31-20-25-7-2-8-26-20)21(30,12-29-14-24-13-27-29)18-4-3-16(22)11-19(18)23/h2-4,7-8,11,13-15,17,30H,5-6,9-10,12H2,1H3/t15-,21-/m1/s1
InChIKeyGAAPYJRPNQSZGM-QVKFZJNVSA-N
MW430.46 g/mol
LogP2.17
Rot. Bonds7

About (2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67368357) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67368357
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ncccn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N6O2/c1-15(28-9-5-17(6-10-28)31-20-25-7-2-8-26-20)21(30,12-29-14-24-13-27-29)18-4-3-16(22)11-19(18)23/h2-4,7-8,11,13-15,17,30H,5-6,9-10,12H2,1H3/t15-,21-/m1/s1
InChIKeyGAAPYJRPNQSZGM-QVKFZJNVSA-N
XLogP2.17
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.17
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-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67368357) is (2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-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-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Oc2ncccn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is GAAPYJRPNQSZGM-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-15(28-9-5-17(6-10-28)31-20-25-7-2-8-26-20)21(30,12-29-14-24-13-27-29)18-4-3-16(22)11-19(18)23/h2-4,7-8,11,13-15,17,30H,5-6,9-10,12H2,1H3/t15-,21-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 430.46 g/mol, XLogP of 2.17, 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-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67368357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).