(2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H24ClF2N5O2 — CID 67369171

IUPAC(2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ccc(Cl)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H24ClF2N5O2/c1-15(29-8-6-18(7-9-29)32-21-5-2-16(23)11-27-21)22(31,12-30-14-26-13-28-30)19-4-3-17(24)10-20(19)25/h2-5,10-11,13-15,18,31H,6-9,12H2,1H3/t15-,22-/m1/s1
InChIKeyAZNUPARAGYYEJY-IVZQSRNASA-N
MW463.92 g/mol
LogP3.42
Rot. Bonds7

About (2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67369171) has the molecular formula C22H24ClF2N5O2 and a molecular weight of 463.92 g/mol. Its IUPAC name is (2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67369171
Molecular FormulaC22H24ClF2N5O2
Molecular Weight463.92 g/mol
Exact Mass463.16
IUPAC Name(2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Oc2ccc(Cl)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H24ClF2N5O2/c1-15(29-8-6-18(7-9-29)32-21-5-2-16(23)11-27-21)22(31,12-30-14-26-13-28-30)19-4-3-17(24)10-20(19)25/h2-5,10-11,13-15,18,31H,6-9,12H2,1H3/t15-,22-/m1/s1
InChIKeyAZNUPARAGYYEJY-IVZQSRNASA-N
XLogP3.42
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67369171) is (2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Oc2ccc(Cl)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is AZNUPARAGYYEJY-IVZQSRNASA-N. The full InChI is InChI=1S/C22H24ClF2N5O2/c1-15(29-8-6-18(7-9-29)32-21-5-2-16(23)11-27-21)22(31,12-30-14-26-13-28-30)19-4-3-17(24)10-20(19)25/h2-5,10-11,13-15,18,31H,6-9,12H2,1H3/t15-,22-/m1/s1.
What are the key properties of (2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 463.92 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67369171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).