2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid

C31H29F9N2O5 — CID 46891657

IUPAC2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccc(-c2ccc(CN3CCN(CCc4ccc5c(c4)OCO5)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H28F6N2O3.C2HF3O2/c30-28(31,32)27(38,29(33,34)35)24-8-6-23(7-9-24)22-4-1-21(2-5-22)18-37-15-13-36(14-16-37)12-11-20-3-10-25-26(17-20)40-19-39-25;3-2(4,5)1(6)7/h1-10,17,38H,11-16,18-19H2;(H,6,7)
InChIKeyHCAOOMBNQXZREW-UHFFFAOYSA-N
MW680.56 g/mol
LogP6.39
Rot. Bonds7

About 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid

2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 46891657) has the molecular formula C31H29F9N2O5 and a molecular weight of 680.56 g/mol. Its IUPAC name is 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID46891657
Molecular FormulaC31H29F9N2O5
Molecular Weight680.56 g/mol
Exact Mass680.19
IUPAC Name2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccc(-c2ccc(CN3CCN(CCc4ccc5c(c4)OCO5)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H28F6N2O3.C2HF3O2/c30-28(31,32)27(38,29(33,34)35)24-8-6-23(7-9-24)22-4-1-21(2-5-22)18-37-15-13-36(14-16-37)12-11-20-3-10-25-26(17-20)40-19-39-25;3-2(4,5)1(6)7/h1-10,17,38H,11-16,18-19H2;(H,6,7)
InChIKeyHCAOOMBNQXZREW-UHFFFAOYSA-N
XLogP6.39
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.56
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 46943289
1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 46829283
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
2-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46829260
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 53239823
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215764
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid (CID 46891657) is 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccc(-c2ccc(CN3CCN(CCc4ccc5c(c4)OCO5)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HCAOOMBNQXZREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N2O3.C2HF3O2/c30-28(31,32)27(38,29(33,34)35)24-8-6-23(7-9-24)22-4-1-21(2-5-22)18-37-15-13-36(14-16-37)12-11-20-3-10-25-26(17-20)40-19-39-25;3-2(4,5)1(6)7/h1-10,17,38H,11-16,18-19H2;(H,6,7).
What are the key properties of 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?
2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 680.56 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46891657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).