2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C25H26F2N6O — CID 25130079

IUPAC2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(N1CCN(c2ccc3ccccc3n2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H26F2N6O/c1-18(25(34,15-33-17-28-16-29-33)21-8-7-20(26)14-22(21)27)31-10-12-32(13-11-31)24-9-6-19-4-2-3-5-23(19)30-24/h2-9,14,16-18,34H,10-13,15H2,1H3
InChIKeyKKVRZUJGZMPZJS-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.20
Rot. Bonds6

About 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 25130079) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID25130079
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(N1CCN(c2ccc3ccccc3n2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H26F2N6O/c1-18(25(34,15-33-17-28-16-29-33)21-8-7-20(26)14-22(21)27)31-10-12-32(13-11-31)24-9-6-19-4-2-3-5-23(19)30-24/h2-9,14,16-18,34H,10-13,15H2,1H3
InChIKeyKKVRZUJGZMPZJS-UHFFFAOYSA-N
XLogP3.20
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 25130079) is 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(N1CCN(c2ccc3ccccc3n2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is KKVRZUJGZMPZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-18(25(34,15-33-17-28-16-29-33)21-8-7-20(26)14-22(21)27)31-10-12-32(13-11-31)24-9-6-19-4-2-3-5-23(19)30-24/h2-9,14,16-18,34H,10-13,15H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 464.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-(4-quinolin-2-ylpiperazin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 25130079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).