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

C25H32F2N6O2 — CID 68556097

IUPAC(2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCCCOc1cccc(N2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C25H32F2N6O2/c1-3-4-14-35-24-7-5-6-23(30-24)32-12-10-31(11-13-32)19(2)25(34,16-33-18-28-17-29-33)21-9-8-20(26)15-22(21)27/h5-9,15,17-19,34H,3-4,10-14,16H2,1-2H3/t19-,25-/m1/s1
InChIKeyQVQXDDDDNBIXEO-KBMIEXCESA-N
MW486.57 g/mol
LogP3.23
Rot. Bonds10

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

(2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68556097) has the molecular formula C25H32F2N6O2 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68556097
Molecular FormulaC25H32F2N6O2
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name(2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCCCOc1cccc(N2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C25H32F2N6O2/c1-3-4-14-35-24-7-5-6-23(30-24)32-12-10-31(11-13-32)19(2)25(34,16-33-18-28-17-29-33)21-9-8-20(26)15-22(21)27/h5-9,15,17-19,34H,3-4,10-14,16H2,1-2H3/t19-,25-/m1/s1
InChIKeyQVQXDDDDNBIXEO-KBMIEXCESA-N
XLogP3.23
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-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-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68556097) is (2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-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-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CCCCOc1cccc(N2CCN([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1.
What is the InChIKey of (2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is QVQXDDDDNBIXEO-KBMIEXCESA-N. The full InChI is InChI=1S/C25H32F2N6O2/c1-3-4-14-35-24-7-5-6-23(30-24)32-12-10-31(11-13-32)19(2)25(34,16-33-18-28-17-29-33)21-9-8-20(26)15-22(21)27/h5-9,15,17-19,34H,3-4,10-14,16H2,1-2H3/t19-,25-/m1/s1.
What are the key properties of (2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 486.57 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68556097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).