2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C31H25F9N4O2 — CID 3043260

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C31H25F9N4O2/c32-29(33,34)19-5-6-23-26(7-8-41-27(23)18-19)42-25-4-2-1-3-24(25)28(45)46-14-13-43-9-11-44(12-10-43)22-16-20(30(35,36)37)15-21(17-22)31(38,39)40/h1-8,15-18H,9-14H2,(H,41,42)
InChIKeyFLJXFBNHMJIRHA-UHFFFAOYSA-N
MW656.55 g/mol
LogP8.01
Rot. Bonds7

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 3043260) has the molecular formula C31H25F9N4O2 and a molecular weight of 656.55 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID3043260
Molecular FormulaC31H25F9N4O2
Molecular Weight656.55 g/mol
Exact Mass656.18
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C31H25F9N4O2/c32-29(33,34)19-5-6-23-26(7-8-41-27(23)18-19)42-25-4-2-1-3-24(25)28(45)46-14-13-43-9-11-44(12-10-43)22-16-20(30(35,36)37)15-21(17-22)31(38,39)40/h1-8,15-18H,9-14H2,(H,41,42)
InChIKeyFLJXFBNHMJIRHA-UHFFFAOYSA-N
XLogP8.01
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.55
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 3043260) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is O=C(OCCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is FLJXFBNHMJIRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F9N4O2/c32-29(33,34)19-5-6-23-26(7-8-41-27(23)18-19)42-25-4-2-1-3-24(25)28(45)46-14-13-43-9-11-44(12-10-43)22-16-20(30(35,36)37)15-21(17-22)31(38,39)40/h1-8,15-18H,9-14H2,(H,41,42).
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 656.55 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 3043260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).