(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C25H28F2N6O — CID 71589952

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCN(Cc2c[nH]c3ccccc23)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N6O/c1-18(25(34,15-33-17-28-16-30-33)22-7-6-20(26)12-23(22)27)32-10-8-31(9-11-32)14-19-13-29-24-5-3-2-4-21(19)24/h2-7,12-13,16-18,29,34H,8-11,14-15H2,1H3/t18-,25-/m1/s1
InChIKeyQLDMLILLPALAOJ-IQGLISFBSA-N
MW466.54 g/mol
LogP3.13
Rot. Bonds7

About (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 71589952) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)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-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID71589952
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCN(Cc2c[nH]c3ccccc23)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N6O/c1-18(25(34,15-33-17-28-16-30-33)22-7-6-20(26)12-23(22)27)32-10-8-31(9-11-32)14-19-13-29-24-5-3-2-4-21(19)24/h2-7,12-13,16-18,29,34H,8-11,14-15H2,1H3/t18-,25-/m1/s1
InChIKeyQLDMLILLPALAOJ-IQGLISFBSA-N
XLogP3.13
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)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-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 71589952) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)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-(1H-indol-3-ylmethyl)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-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCN(Cc2c[nH]c3ccccc23)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is QLDMLILLPALAOJ-IQGLISFBSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-18(25(34,15-33-17-28-16-30-33)22-7-6-20(26)12-23(22)27)32-10-8-31(9-11-32)14-19-13-29-24-5-3-2-4-21(19)24/h2-7,12-13,16-18,29,34H,8-11,14-15H2,1H3/t18-,25-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 466.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 71589952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).