1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

C29H26F7N3O — CID 71470833

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4cc5cc(F)ccc5[nH]4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H26F7N3O/c30-24-9-10-26-22(15-24)16-25(37-26)18-39-13-11-38(12-14-39)17-19-1-3-20(4-2-19)21-5-7-23(8-6-21)27(40,28(31,32)33)29(34,35)36/h1-10,15-16,37,40H,11-14,17-18H2
InChIKeyHHDXEQLVDWLQIE-UHFFFAOYSA-N
MW565.53 g/mol
LogP6.60
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 71470833) has the molecular formula C29H26F7N3O and a molecular weight of 565.53 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-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-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID71470833
Molecular FormulaC29H26F7N3O
Molecular Weight565.53 g/mol
Exact Mass565.20
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4cc5cc(F)ccc5[nH]4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H26F7N3O/c30-24-9-10-26-22(15-24)16-25(37-26)18-39-13-11-38(12-14-39)17-19-1-3-20(4-2-19)21-5-7-23(8-6-21)27(40,28(31,32)33)29(34,35)36/h1-10,15-16,37,40H,11-14,17-18H2
InChIKeyHHDXEQLVDWLQIE-UHFFFAOYSA-N
XLogP6.60
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Flutroline
CID 51174
ERalpha degrader-2
CID 135230895
3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzoic acid
CID 135230966
2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)-1H-indole
CID 9981761
2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperidin-1-yl)methyl)-1H-indole
CID 10994187
(E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 166628640
4-(4-Chlorophenyl)-1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-ol
CID 44438230
3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135929169
1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 659336
1-(1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 659418
2-[4-(3-Fluoro-phenyl)-4-hydroxy-piperidin-1-yl]-N-[2-(1H-indol-3-yl)-ethyl]-acetamide
CID 3228843
2-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-1H-indole
CID 10477510

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-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-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 71470833) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-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-[(5-fluoro-1H-indol-2-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-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4cc5cc(F)ccc5[nH]4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is HHDXEQLVDWLQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F7N3O/c30-24-9-10-26-22(15-24)16-25(37-26)18-39-13-11-38(12-14-39)17-19-1-3-20(4-2-19)21-5-7-23(8-6-21)27(40,28(31,32)33)29(34,35)36/h1-10,15-16,37,40H,11-14,17-18H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 565.53 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(5-fluoro-1H-indol-2-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 71470833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).