4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid

C37H34F3N3O2 — CID 66914014

IUPAC4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(CCNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)CC2)cc1
InChIInChI=1S/C37H34F3N3O2/c38-37(39,40)33-11-5-10-32-34(29(24-42-35(32)33)22-26-6-2-1-3-7-26)28-8-4-9-30(23-28)41-19-16-25-17-20-43(21-18-25)31-14-12-27(13-15-31)36(44)45/h1-15,23-25,41H,16-22H2,(H,44,45)
InChIKeyNDTZMMHCALGFPZ-UHFFFAOYSA-N
MW609.69 g/mol
LogP8.93
Rot. Bonds9

About 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid

4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid (PubChem CID 66914014) has the molecular formula C37H34F3N3O2 and a molecular weight of 609.69 g/mol. Its IUPAC name is 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid
PubChem CID66914014
Molecular FormulaC37H34F3N3O2
Molecular Weight609.69 g/mol
Exact Mass609.26
IUPAC Name4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(CCNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)CC2)cc1
InChIInChI=1S/C37H34F3N3O2/c38-37(39,40)33-11-5-10-32-34(29(24-42-35(32)33)22-26-6-2-1-3-7-26)28-8-4-9-30(23-28)41-19-16-25-17-20-43(21-18-25)31-14-12-27(13-15-31)36(44)45/h1-15,23-25,41H,16-22H2,(H,44,45)
InChIKeyNDTZMMHCALGFPZ-UHFFFAOYSA-N
XLogP8.93
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid (CID 66914014) is 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(CCNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid?
The InChIKey is NDTZMMHCALGFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O2/c38-37(39,40)33-11-5-10-32-34(29(24-42-35(32)33)22-26-6-2-1-3-7-26)28-8-4-9-30(23-28)41-19-16-25-17-20-43(21-18-25)31-14-12-27(13-15-31)36(44)45/h1-15,23-25,41H,16-22H2,(H,44,45).
What are the key properties of 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid?
4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid has a molecular weight of 609.69 g/mol, XLogP of 8.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]ethyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 66914014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).