1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

C29H27F6N3O — CID 52921718

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccc5cc[nH]c5c4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H27F6N3O/c30-28(31,32)27(39,29(33,34)35)25-9-7-23(8-10-25)22-4-1-20(2-5-22)18-37-13-15-38(16-14-37)19-21-3-6-24-11-12-36-26(24)17-21/h1-12,17,36,39H,13-16,18-19H2
InChIKeyUZPXSQGEYPIMGS-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.46
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 52921718) has the molecular formula C29H27F6N3O and a molecular weight of 547.54 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID52921718
Molecular FormulaC29H27F6N3O
Molecular Weight547.54 g/mol
Exact Mass547.21
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccc5cc[nH]c5c4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H27F6N3O/c30-28(31,32)27(39,29(33,34)35)25-9-7-23(8-10-25)22-4-1-20(2-5-22)18-37-13-15-38(16-14-37)19-21-3-6-24-11-12-36-26(24)17-21/h1-12,17,36,39H,13-16,18-19H2
InChIKeyUZPXSQGEYPIMGS-UHFFFAOYSA-N
XLogP6.46
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 52921718) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)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-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4ccc5cc[nH]c5c4)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-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is UZPXSQGEYPIMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N3O/c30-28(31,32)27(39,29(33,34)35)25-9-7-23(8-10-25)22-4-1-20(2-5-22)18-37-13-15-38(16-14-37)19-21-3-6-24-11-12-36-26(24)17-21/h1-12,17,36,39H,13-16,18-19H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 547.54 g/mol, XLogP of 6.46, 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-(1H-indol-6-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 52921718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).