1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol

C27H29F4N3O — CID 126657744

IUPAC1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol
SMILESOC(CF)(c1ccc(-c2ccc(CCN3CCN(Cc4ccncc4)CC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H29F4N3O/c28-20-26(35,27(29,30)31)25-7-5-24(6-8-25)23-3-1-21(2-4-23)11-14-33-15-17-34(18-16-33)19-22-9-12-32-13-10-22/h1-10,12-13,35H,11,14-20H2
InChIKeyTZORGSAMKWBRDI-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.83
Rot. Bonds8

About 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol

1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol (PubChem CID 126657744) has the molecular formula C27H29F4N3O and a molecular weight of 487.54 g/mol. Its IUPAC name is 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol
PubChem CID126657744
Molecular FormulaC27H29F4N3O
Molecular Weight487.54 g/mol
Exact Mass487.22
IUPAC Name1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol
SMILESOC(CF)(c1ccc(-c2ccc(CCN3CCN(Cc4ccncc4)CC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H29F4N3O/c28-20-26(35,27(29,30)31)25-7-5-24(6-8-25)23-3-1-21(2-4-23)11-14-33-15-17-34(18-16-33)19-22-9-12-32-13-10-22/h1-10,12-13,35H,11,14-20H2
InChIKeyTZORGSAMKWBRDI-UHFFFAOYSA-N
XLogP4.83
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol (CID 126657744) is 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol is OC(CF)(c1ccc(-c2ccc(CCN3CCN(Cc4ccncc4)CC3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol?
The InChIKey is TZORGSAMKWBRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O/c28-20-26(35,27(29,30)31)25-7-5-24(6-8-25)23-3-1-21(2-4-23)11-14-33-15-17-34(18-16-33)19-22-9-12-32-13-10-22/h1-10,12-13,35H,11,14-20H2.
What are the key properties of 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol?
1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol has a molecular weight of 487.54 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 126657744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).