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

C30H26F6N4O2 — CID 3043261

IUPAC2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C30H26F6N4O2/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)
InChIKeyYYDNQDJHLPZHQX-UHFFFAOYSA-N
MW588.55 g/mol
LogP6.99
Rot. Bonds7

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

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 3043261) has the molecular formula C30H26F6N4O2 and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID3043261
Molecular FormulaC30H26F6N4O2
Molecular Weight588.55 g/mol
Exact Mass588.20
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C30H26F6N4O2/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)
InChIKeyYYDNQDJHLPZHQX-UHFFFAOYSA-N
XLogP6.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 56.99
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?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 3043261) is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is 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?
The InChIKey is YYDNQDJHLPZHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N4O2/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).
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 588.55 g/mol, XLogP of 6.99, 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 is sourced from PubChem (CID 3043261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).