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

C19H26F2N4O — CID 139520120

IUPAC(3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol
SMILESC[C@@H](N1CCC(C)(C)CC1)C(O)(Cn1cnnc1)c1ccc(F)cc1F
InChIInChI=1S/C19H26F2N4O/c1-14(25-8-6-18(2,3)7-9-25)19(26,11-24-12-22-23-13-24)16-5-4-15(20)10-17(16)21/h4-5,10,12-14,26H,6-9,11H2,1-3H3/t14-,19?/m1/s1
InChIKeyJEJIREYEHUQIIZ-MJTSIZKDSA-N
MW364.44 g/mol
LogP2.95
Rot. Bonds5

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

(3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol (PubChem CID 139520120) has the molecular formula C19H26F2N4O and a molecular weight of 364.44 g/mol. Its IUPAC name is (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name(3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol
PubChem CID139520120
Molecular FormulaC19H26F2N4O
Molecular Weight364.44 g/mol
Exact Mass364.21
IUPAC Name(3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol
SMILESC[C@@H](N1CCC(C)(C)CC1)C(O)(Cn1cnnc1)c1ccc(F)cc1F
InChIInChI=1S/C19H26F2N4O/c1-14(25-8-6-18(2,3)7-9-25)19(26,11-24-12-22-23-13-24)16-5-4-15(20)10-17(16)21/h4-5,10,12-14,26H,6-9,11H2,1-3H3/t14-,19?/m1/s1
InChIKeyJEJIREYEHUQIIZ-MJTSIZKDSA-N
XLogP2.95
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(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)-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-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67371259
(2R,3R)-3-amino-2-(2,4-difluorophenyl)-1-imidazol-1-ylbutan-2-ol
CID 10659450
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
(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
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
(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-(2,4-dichlorophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67371230
4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
CID 15481717

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol?
The IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol (CID 139520120) is (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol.
What is the SMILES notation for (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol?
The canonical SMILES for (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol is C[C@@H](N1CCC(C)(C)CC1)C(O)(Cn1cnnc1)c1ccc(F)cc1F.
What is the InChIKey of (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol?
The InChIKey is JEJIREYEHUQIIZ-MJTSIZKDSA-N. The full InChI is InChI=1S/C19H26F2N4O/c1-14(25-8-6-18(2,3)7-9-25)19(26,11-24-12-22-23-13-24)16-5-4-15(20)10-17(16)21/h4-5,10,12-14,26H,6-9,11H2,1-3H3/t14-,19?/m1/s1.
What are the key properties of (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol?
(3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol has a molecular weight of 364.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,4-difluorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1-(1,2,4-triazol-4-yl)butan-2-ol is sourced from PubChem (CID 139520120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).