(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C23H25BrF2N4O2 — CID 67371259

IUPAC(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ccc(Br)cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H25BrF2N4O2/c1-16(29-10-8-20(9-11-29)32-19-5-2-17(24)3-6-19)23(31,13-30-15-27-14-28-30)21-7-4-18(25)12-22(21)26/h2-7,12,14-16,20,31H,8-11,13H2,1H3/t16-,23-/m1/s1
InChIKeyOGPHAPOQNDSJIT-WAIKUNEKSA-N
MW507.38 g/mol
LogP4.14
Rot. Bonds7

About (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67371259) has the molecular formula C23H25BrF2N4O2 and a molecular weight of 507.38 g/mol. Its IUPAC name is (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67371259
Molecular FormulaC23H25BrF2N4O2
Molecular Weight507.38 g/mol
Exact Mass506.11
IUPAC Name(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ccc(Br)cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H25BrF2N4O2/c1-16(29-10-8-20(9-11-29)32-19-5-2-17(24)3-6-19)23(31,13-30-15-27-14-28-30)21-7-4-18(25)12-22(21)26/h2-7,12,14-16,20,31H,8-11,13H2,1H3/t16-,23-/m1/s1
InChIKeyOGPHAPOQNDSJIT-WAIKUNEKSA-N
XLogP4.14
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358991
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone
CID 68555991
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(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
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67568292
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (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) is (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Oc2ccc(Br)cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is OGPHAPOQNDSJIT-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H25BrF2N4O2/c1-16(29-10-8-20(9-11-29)32-19-5-2-17(24)3-6-19)23(31,13-30-15-27-14-28-30)21-7-4-18(25)12-22(21)26/h2-7,12,14-16,20,31H,8-11,13H2,1H3/t16-,23-/m1/s1.
What are the key properties of (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 507.38 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67371259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).