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

C22H25F2N5O — CID 44538717

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCCC(c2ccccn2)C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H25F2N5O/c1-16(28-10-4-5-17(12-28)21-6-2-3-9-26-21)22(30,13-29-15-25-14-27-29)19-8-7-18(23)11-20(19)24/h2-3,6-9,11,14-17,30H,4-5,10,12-13H2,1H3/t16-,17?,22-/m1/s1
InChIKeyBJCNYKNVARBQRI-WZBYWARDSA-N
MW413.47 g/mol
LogP3.11
Rot. Bonds6

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

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 44538717) has the molecular formula C22H25F2N5O and a molecular weight of 413.47 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID44538717
Molecular FormulaC22H25F2N5O
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCCC(c2ccccn2)C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H25F2N5O/c1-16(28-10-4-5-17(12-28)21-6-2-3-9-26-21)22(30,13-29-15-25-14-27-29)19-8-7-18(23)11-20(19)24/h2-3,6-9,11,14-17,30H,4-5,10,12-13H2,1H3/t16-,17?,22-/m1/s1
InChIKeyBJCNYKNVARBQRI-WZBYWARDSA-N
XLogP3.11
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.11
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-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 44538717) is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-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-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCCC(c2ccccn2)C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is BJCNYKNVARBQRI-WZBYWARDSA-N. The full InChI is InChI=1S/C22H25F2N5O/c1-16(28-10-4-5-17(12-28)21-6-2-3-9-26-21)22(30,13-29-15-25-14-27-29)19-8-7-18(23)11-20(19)24/h2-3,6-9,11,14-17,30H,4-5,10,12-13H2,1H3/t16-,17?,22-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 413.47 g/mol, XLogP of 3.11, 6 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-(3-pyridin-2-ylpiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 44538717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).