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

C23H26F2N4O2 — CID 53357802

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26F2N4O2/c1-17(28-11-9-20(10-12-28)31-19-5-3-2-4-6-19)23(30,14-29-16-26-15-27-29)21-8-7-18(24)13-22(21)25/h2-8,13,15-17,20,30H,9-12,14H2,1H3/t17-,23-/m1/s1
InChIKeyPJHVVNACUDMYOL-UZUQRXQVSA-N
MW428.48 g/mol
LogP3.38
Rot. Bonds7

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

(2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 53357802) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID53357802
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26F2N4O2/c1-17(28-11-9-20(10-12-28)31-19-5-3-2-4-6-19)23(30,14-29-16-26-15-27-29)21-8-7-18(24)13-22(21)25/h2-8,13,15-17,20,30H,9-12,14H2,1H3/t17-,23-/m1/s1
InChIKeyPJHVVNACUDMYOL-UZUQRXQVSA-N
XLogP3.38
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 53357802) is (2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-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-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Oc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is PJHVVNACUDMYOL-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-17(28-11-9-20(10-12-28)31-19-5-3-2-4-6-19)23(30,14-29-16-26-15-27-29)21-8-7-18(24)13-22(21)25/h2-8,13,15-17,20,30H,9-12,14H2,1H3/t17-,23-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 428.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 53357802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).