(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C24H30F2N6O2 — CID 68559122

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)Oc1cccc(N2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C24H30F2N6O2/c1-17(2)34-23-6-4-5-22(29-23)31-11-9-30(10-12-31)18(3)24(33,14-32-16-27-15-28-32)20-8-7-19(25)13-21(20)26/h4-8,13,15-18,33H,9-12,14H2,1-3H3/t18-,24-/m1/s1
InChIKeyXCLSIKZSVDVASY-HOYKHHGWSA-N
MW472.54 g/mol
LogP2.84
Rot. Bonds8

About (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68559122) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68559122
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)Oc1cccc(N2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C24H30F2N6O2/c1-17(2)34-23-6-4-5-22(29-23)31-11-9-30(10-12-31)18(3)24(33,14-32-16-27-15-28-32)20-8-7-19(25)13-21(20)26/h4-8,13,15-18,33H,9-12,14H2,1-3H3/t18-,24-/m1/s1
InChIKeyXCLSIKZSVDVASY-HOYKHHGWSA-N
XLogP2.84
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68559122) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-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-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)Oc1cccc(N2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is XCLSIKZSVDVASY-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-17(2)34-23-6-4-5-22(29-23)31-11-9-30(10-12-31)18(3)24(33,14-32-16-27-15-28-32)20-8-7-19(25)13-21(20)26/h4-8,13,15-18,33H,9-12,14H2,1-3H3/t18-,24-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 472.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68559122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).