2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride

C30H28Cl2F6N4O2 — CID 3053379

IUPAC2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
SMILESCl.Cl.O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C30H26F6N4O2.2ClH/c31-29(32,33)20-5-3-6-21(19-20)40-15-13-39(14-16-40)17-18-42-28(41)23-7-1-2-10-25(23)38-26-11-12-37-27-22(26)8-4-9-24(27)30(34,35)36;;/h1-12,19H,13-18H2,(H,37,38);2*1H
InChIKeyHZOYSDCFMSZOGD-UHFFFAOYSA-N
MW661.47 g/mol
LogP7.84
Rot. Bonds7

About 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (PubChem CID 3053379) has the molecular formula C30H28Cl2F6N4O2 and a molecular weight of 661.47 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
PubChem CID3053379
Molecular FormulaC30H28Cl2F6N4O2
Molecular Weight661.47 g/mol
Exact Mass660.15
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
SMILESCl.Cl.O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C30H26F6N4O2.2ClH/c31-29(32,33)20-5-3-6-21(19-20)40-15-13-39(14-16-40)17-18-42-28(41)23-7-1-2-10-25(23)38-26-11-12-37-27-22(26)8-4-9-24(27)30(34,35)36;;/h1-12,19H,13-18H2,(H,37,38);2*1H
InChIKeyHZOYSDCFMSZOGD-UHFFFAOYSA-N
XLogP7.84
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.47
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (CID 3053379) is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is Cl.Cl.O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The InChIKey is HZOYSDCFMSZOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N4O2.2ClH/c31-29(32,33)20-5-3-6-21(19-20)40-15-13-39(14-16-40)17-18-42-28(41)23-7-1-2-10-25(23)38-26-11-12-37-27-22(26)8-4-9-24(27)30(34,35)36;;/h1-12,19H,13-18H2,(H,37,38);2*1H.
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride has a molecular weight of 661.47 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is sourced from PubChem (CID 3053379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).