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

C24H28F2N4O — CID 10812352

IUPAC(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Cc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28F2N4O/c1-18(29-11-9-20(10-12-29)13-19-5-3-2-4-6-19)24(31,15-30-17-27-16-28-30)22-8-7-21(25)14-23(22)26/h2-8,14,16-18,20,31H,9-13,15H2,1H3/t18-,24-/m1/s1
InChIKeySUDLJVTZTCNKEN-HOYKHHGWSA-N
MW426.51 g/mol
LogP3.79
Rot. Bonds7

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

(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 10812352) has the molecular formula C24H28F2N4O and a molecular weight of 426.51 g/mol. Its IUPAC name is (2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID10812352
Molecular FormulaC24H28F2N4O
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Cc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28F2N4O/c1-18(29-11-9-20(10-12-29)13-19-5-3-2-4-6-19)24(31,15-30-17-27-16-28-30)22-8-7-21(25)14-23(22)26/h2-8,14,16-18,20,31H,9-13,15H2,1H3/t18-,24-/m1/s1
InChIKeySUDLJVTZTCNKEN-HOYKHHGWSA-N
XLogP3.79
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 10812352) is (2R,3R)-3-(4-benzylpiperidin-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-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Cc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is SUDLJVTZTCNKEN-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H28F2N4O/c1-18(29-11-9-20(10-12-29)13-19-5-3-2-4-6-19)24(31,15-30-17-27-16-28-30)22-8-7-21(25)14-23(22)26/h2-8,14,16-18,20,31H,9-13,15H2,1H3/t18-,24-/m1/s1.
What are the key properties of (2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 426.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 10812352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).