1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

C25H26F6N4O — CID 51035448

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCn1cncc1CN1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H26F6N4O/c1-33-17-32-14-22(33)16-35-12-10-34(11-13-35)15-18-2-4-19(5-3-18)20-6-8-21(9-7-20)23(36,24(26,27)28)25(29,30)31/h2-9,14,17,36H,10-13,15-16H2,1H3
InChIKeyHAIHMRAPMZVPQH-UHFFFAOYSA-N
MW512.50 g/mol
LogP4.72
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 51035448) has the molecular formula C25H26F6N4O and a molecular weight of 512.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID51035448
Molecular FormulaC25H26F6N4O
Molecular Weight512.50 g/mol
Exact Mass512.20
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCn1cncc1CN1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H26F6N4O/c1-33-17-32-14-22(33)16-35-12-10-34(11-13-35)15-18-2-4-19(5-3-18)20-6-8-21(9-7-20)23(36,24(26,27)28)25(29,30)31/h2-9,14,17,36H,10-13,15-16H2,1H3
InChIKeyHAIHMRAPMZVPQH-UHFFFAOYSA-N
XLogP4.72
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 51035448) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is Cn1cncc1CN1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is HAIHMRAPMZVPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N4O/c1-33-17-32-14-22(33)16-35-12-10-34(11-13-35)15-18-2-4-19(5-3-18)20-6-8-21(9-7-20)23(36,24(26,27)28)25(29,30)31/h2-9,14,17,36H,10-13,15-16H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 512.50 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 51035448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).