3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid

C30H26F6N4O2 — CID 87776281

IUPAC3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-2-5-22(17-20)40-15-13-39(14-16-40)12-10-19-3-1-6-24(28(41)42)27(19)38-25-9-11-37-26-18-21(30(34,35)36)7-8-23(25)26/h1-9,11,17-18H,10,12-16H2,(H,37,38)(H,41,42)
InChIKeyCZOJVJQXIDTYEL-UHFFFAOYSA-N
MW588.55 g/mol
LogP7.08
Rot. Bonds7

About 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid

3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid (PubChem CID 87776281) has the molecular formula C30H26F6N4O2 and a molecular weight of 588.55 g/mol. Its IUPAC name is 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
PubChem CID87776281
Molecular FormulaC30H26F6N4O2
Molecular Weight588.55 g/mol
Exact Mass588.20
IUPAC Name3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-2-5-22(17-20)40-15-13-39(14-16-40)12-10-19-3-1-6-24(28(41)42)27(19)38-25-9-11-37-26-18-21(30(34,35)36)7-8-23(25)26/h1-9,11,17-18H,10,12-16H2,(H,37,38)(H,41,42)
InChIKeyCZOJVJQXIDTYEL-UHFFFAOYSA-N
XLogP7.08
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid (CID 87776281) is 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid is O=C(O)c1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1Nc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is CZOJVJQXIDTYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-2-5-22(17-20)40-15-13-39(14-16-40)12-10-19-3-1-6-24(28(41)42)27(19)38-25-9-11-37-26-18-21(30(34,35)36)7-8-23(25)26/h1-9,11,17-18H,10,12-16H2,(H,37,38)(H,41,42).
What are the key properties of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 588.55 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 87776281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).