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

C21H23F3N6O2 — CID 67370957

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ncc(F)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H23F3N6O2/c1-14(29-6-4-17(5-7-29)32-20-26-9-16(23)10-27-20)21(31,11-30-13-25-12-28-30)18-3-2-15(22)8-19(18)24/h2-3,8-10,12-14,17,31H,4-7,11H2,1H3/t14-,21-/m1/s1
InChIKeySHUOOEZXEFDMHY-SPLOXXLWSA-N
MW448.45 g/mol
LogP2.31
Rot. Bonds7

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67370957) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-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-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67370957
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ncc(F)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H23F3N6O2/c1-14(29-6-4-17(5-7-29)32-20-26-9-16(23)10-27-20)21(31,11-30-13-25-12-28-30)18-3-2-15(22)8-19(18)24/h2-3,8-10,12-14,17,31H,4-7,11H2,1H3/t14-,21-/m1/s1
InChIKeySHUOOEZXEFDMHY-SPLOXXLWSA-N
XLogP2.31
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67371259
(2R,3R)-3-[4-(2,4-dichlorophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67371230
(3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 138578178
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(2R,3R)-3-[4-(cyclopropylmethylidene)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54025900
2-(2,4-difluorophenyl)-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123857305
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile
CID 25130081
(2R,3R)-2-(2,4-difluorophenyl)-3-[1-(2,4-difluorophenyl)piperidin-4-yl]oxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357542
(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67568292
(2R,3R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357418
(2S,3S)-2-(2,4-difluorophenyl)-3-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 100948794

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-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-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67370957) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Oc2ncc(F)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is SHUOOEZXEFDMHY-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-14(29-6-4-17(5-7-29)32-20-26-9-16(23)10-27-20)21(31,11-30-13-25-12-28-30)18-3-2-15(22)8-19(18)24/h2-3,8-10,12-14,17,31H,4-7,11H2,1H3/t14-,21-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 448.45 g/mol, XLogP of 2.31, 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-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67370957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).