4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid

C31H23F3N2O2 — CID 25226694

IUPAC4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-26-28(24(19-36-29(26)27)16-20-6-2-1-3-7-20)23-9-4-8-21(17-23)18-35-25-14-12-22(13-15-25)30(37)38/h1-15,17,19,35H,16,18H2,(H,37,38)
InChIKeyNLVCFOYFRWEPLW-UHFFFAOYSA-N
MW512.53 g/mol
LogP7.82
Rot. Bonds7

About 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid

4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid (PubChem CID 25226694) has the molecular formula C31H23F3N2O2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
PubChem CID25226694
Molecular FormulaC31H23F3N2O2
Molecular Weight512.53 g/mol
Exact Mass512.17
IUPAC Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-26-28(24(19-36-29(26)27)16-20-6-2-1-3-7-20)23-9-4-8-21(17-23)18-35-25-14-12-22(13-15-25)30(37)38/h1-15,17,19,35H,16,18H2,(H,37,38)
InChIKeyNLVCFOYFRWEPLW-UHFFFAOYSA-N
XLogP7.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid (CID 25226694) is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The InChIKey is NLVCFOYFRWEPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-26-28(24(19-36-29(26)27)16-20-6-2-1-3-7-20)23-9-4-8-21(17-23)18-35-25-14-12-22(13-15-25)30(37)38/h1-15,17,19,35H,16,18H2,(H,37,38).
What are the key properties of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid has a molecular weight of 512.53 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 25226694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).