2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone

C28H26F2N4O2 — CID 71586702

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C28H26F2N4O2/c29-23-10-6-21(7-11-23)27-31-28(22-8-12-24(30)13-9-22)34(32-27)18-25(35)33-16-14-20(15-17-33)26(36)19-4-2-1-3-5-19/h1-13,20,26,36H,14-18H2
InChIKeyMHOWZHORENHNOP-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.86
Rot. Bonds6

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 71586702) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
PubChem CID71586702
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C28H26F2N4O2/c29-23-10-6-21(7-11-23)27-31-28(22-8-12-24(30)13-9-22)34(32-27)18-25(35)33-16-14-20(15-17-33)26(36)19-4-2-1-3-5-19/h1-13,20,26,36H,14-18H2
InChIKeyMHOWZHORENHNOP-UHFFFAOYSA-N
XLogP4.86
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone (CID 71586702) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is MHOWZHORENHNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c29-23-10-6-21(7-11-23)27-31-28(22-8-12-24(30)13-9-22)34(32-27)18-25(35)33-16-14-20(15-17-33)26(36)19-4-2-1-3-5-19/h1-13,20,26,36H,14-18H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 488.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71586702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).