2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate

C30H26F6N4O4 — CID 90669115

IUPAC2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cccc(OC(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C30H26F6N4O4/c31-29(32,33)43-21-5-3-4-20(18-21)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-22(8-9-23(26)27)44-30(34,35)36/h1-11,18-19H,12-17H2,(H,37,38)
InChIKeyJUXWNLFIIPPKGJ-UHFFFAOYSA-N
MW620.55 g/mol
LogP6.75
Rot. Bonds9

About 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate

2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate (PubChem CID 90669115) has the molecular formula C30H26F6N4O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate
PubChem CID90669115
Molecular FormulaC30H26F6N4O4
Molecular Weight620.55 g/mol
Exact Mass620.19
IUPAC Name2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cccc(OC(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C30H26F6N4O4/c31-29(32,33)43-21-5-3-4-20(18-21)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-22(8-9-23(26)27)44-30(34,35)36/h1-11,18-19H,12-17H2,(H,37,38)
InChIKeyJUXWNLFIIPPKGJ-UHFFFAOYSA-N
XLogP6.75
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate with MolForge

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Related Compounds

2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
CID 3043250
2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3039708
1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3053372
2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanol
CID 11972047
oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 21294485
methyl 7-(trifluoromethoxy)quinoline-4-carboxylate
CID 53418982
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
7-(difluoromethoxy)-N-phenylquinolin-4-amine
CID 168886760
ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888365
1-[4-[3-[2-amino-4-(trifluoromethoxy)anilino]phenyl]piperazin-1-yl]ethanone
CID 68952746

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate (CID 90669115) is 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate is O=C(OCCN1CCN(c2cccc(OC(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(OC(F)(F)F)ccc12.
What is the InChIKey of 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate?
The InChIKey is JUXWNLFIIPPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N4O4/c31-29(32,33)43-21-5-3-4-20(18-21)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-22(8-9-23(26)27)44-30(34,35)36/h1-11,18-19H,12-17H2,(H,37,38).
What are the key properties of 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate?
2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate has a molecular weight of 620.55 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 90669115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).