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

C23H25F3N4O2 — CID 53357924

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2cccc(F)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H25F3N4O2/c1-16(29-9-7-19(8-10-29)32-20-4-2-3-17(24)11-20)23(31,13-30-15-27-14-28-30)21-6-5-18(25)12-22(21)26/h2-6,11-12,14-16,19,31H,7-10,13H2,1H3/t16-,23-/m1/s1
InChIKeyQHKGLOIBVOHSKD-WAIKUNEKSA-N
MW446.47 g/mol
LogP3.52
Rot. Bonds7

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 53357924) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID53357924
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2cccc(F)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H25F3N4O2/c1-16(29-9-7-19(8-10-29)32-20-4-2-3-17(24)11-20)23(31,13-30-15-27-14-28-30)21-6-5-18(25)12-22(21)26/h2-6,11-12,14-16,19,31H,7-10,13H2,1H3/t16-,23-/m1/s1
InChIKeyQHKGLOIBVOHSKD-WAIKUNEKSA-N
XLogP3.52
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.52
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-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 53357924) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-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-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Oc2cccc(F)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is QHKGLOIBVOHSKD-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-16(29-9-7-19(8-10-29)32-20-4-2-3-17(24)11-20)23(31,13-30-15-27-14-28-30)21-6-5-18(25)12-22(21)26/h2-6,11-12,14-16,19,31H,7-10,13H2,1H3/t16-,23-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 446.47 g/mol, XLogP of 3.52, 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-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 53357924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).