[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C26H23F6N3O2 — CID 53301888

IUPAC[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H23F6N3O2/c27-25(28,29)24(37,26(30,31)32)22-7-5-20(6-8-22)19-1-3-21(4-2-19)23(36)35-15-13-34(14-16-35)17-18-9-11-33-12-10-18/h1-12,37H,13-17H2
InChIKeyZVUXNCGCHDYPQO-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.02
Rot. Bonds5

About [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 53301888) has the molecular formula C26H23F6N3O2 and a molecular weight of 523.48 g/mol. Its IUPAC name is [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID53301888
Molecular FormulaC26H23F6N3O2
Molecular Weight523.48 g/mol
Exact Mass523.17
IUPAC Name[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H23F6N3O2/c27-25(28,29)24(37,26(30,31)32)22-7-5-20(6-8-22)19-1-3-21(4-2-19)23(36)35-15-13-34(14-16-35)17-18-9-11-33-12-10-18/h1-12,37H,13-17H2
InChIKeyZVUXNCGCHDYPQO-UHFFFAOYSA-N
XLogP5.02
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 53301888) is [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is ZVUXNCGCHDYPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O2/c27-25(28,29)24(37,26(30,31)32)22-7-5-20(6-8-22)19-1-3-21(4-2-19)23(36)35-15-13-34(14-16-35)17-18-9-11-33-12-10-18/h1-12,37H,13-17H2.
What are the key properties of [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 523.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53301888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).