bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride

C70H74Cl2F12N8O2 — CID 159905590

IUPACbis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride
SMILESCl.Cl.OC(CNCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.OC(CNCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/2C35H36F6N4O.2ClH/c2*36-34(37,38)29-14-12-25(13-15-29)30-22-28(23-32(43-30)35(39,40)41)31(46)24-42-16-7-17-44-18-20-45(21-19-44)33(26-8-3-1-4-9-26)27-10-5-2-6-11-27;;/h2*1-6,8-15,22-23,31,33,42,46H,7,16-21,24H2;2*1H
InChIKeyTVIVPTZAZKHLHX-UHFFFAOYSA-N
MW1358.30 g/mol
LogP15.26
Rot. Bonds22

About bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride

bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride (PubChem CID 159905590) has the molecular formula C70H74Cl2F12N8O2 and a molecular weight of 1358.30 g/mol. Its IUPAC name is bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride.

Molecular Properties

Compound Namebis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride
PubChem CID159905590
Molecular FormulaC70H74Cl2F12N8O2
Molecular Weight1358.30 g/mol
Exact Mass1356.51
IUPAC Namebis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride
SMILESCl.Cl.OC(CNCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.OC(CNCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/2C35H36F6N4O.2ClH/c2*36-34(37,38)29-14-12-25(13-15-29)30-22-28(23-32(43-30)35(39,40)41)31(46)24-42-16-7-17-44-18-20-45(21-19-44)33(26-8-3-1-4-9-26)27-10-5-2-6-11-27;;/h2*1-6,8-15,22-23,31,33,42,46H,7,16-21,24H2;2*1H
InChIKeyTVIVPTZAZKHLHX-UHFFFAOYSA-N
XLogP15.26
TPSA103.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.30
LogP ≤ 515.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Enpiroline
CID 3033333
Piperidin-2-yl-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]methanol
CID 328144
(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[3-[4-[3-[[(2S)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]propyl]piperazin-1-yl]propylamino]ethanol
CID 168271796
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[3-[4-[3-[[(2R)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]propyl]piperazin-1-yl]propylamino]ethanol
CID 168272209
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[4-[2-[4-[(2R)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethanol
CID 168272375
(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[4-[2-[4-[(2S)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethanol
CID 168280980
(1R)-2-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 168286719
(1S)-2-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 168287453
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[4-[(2R)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]piperazin-1-yl]ethylamino]ethanol
CID 168289201
(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[4-[(2S)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]piperazin-1-yl]ethylamino]ethanol
CID 168290630
[2,6-Bis[4-(trifluoromethyl)phenyl]-4-pyridyl]-(2-piperidyl)methanol
CID 432273
alpha-Mono-n-butylaminomethyl-2-p-trifluoromethylphenyl-6-p-trifluoromethylstyryl-4-pyridinemethanol
CID 5379854

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride?
The IUPAC name of bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride (CID 159905590) is bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride.
What is the SMILES notation for bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride?
The canonical SMILES for bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride is Cl.Cl.OC(CNCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.OC(CNCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.
What is the InChIKey of bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride?
The InChIKey is TVIVPTZAZKHLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H36F6N4O.2ClH/c2*36-34(37,38)29-14-12-25(13-15-29)30-22-28(23-32(43-30)35(39,40)41)31(46)24-42-16-7-17-44-18-20-45(21-19-44)33(26-8-3-1-4-9-26)27-10-5-2-6-11-27;;/h2*1-6,8-15,22-23,31,33,42,46H,7,16-21,24H2;2*1H.
What are the key properties of bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride?
bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride has a molecular weight of 1358.30 g/mol, XLogP of 15.26, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol);dihydrochloride is sourced from PubChem (CID 159905590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).