4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid

C32H25F3N2O2 — CID 25225787

IUPAC4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1cc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)ccc1C(=O)O
InChIInChI=1S/C32H25F3N2O2/c1-20-15-25(13-14-26(20)31(38)39)36-18-22-9-5-10-23(17-22)29-24(16-21-7-3-2-4-8-21)19-37-30-27(29)11-6-12-28(30)32(33,34)35/h2-15,17,19,36H,16,18H2,1H3,(H,38,39)
InChIKeyNNLMAOQUWXZGEC-UHFFFAOYSA-N
MW526.56 g/mol
LogP8.13
Rot. Bonds7

About 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid

4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid (PubChem CID 25225787) has the molecular formula C32H25F3N2O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid
PubChem CID25225787
Molecular FormulaC32H25F3N2O2
Molecular Weight526.56 g/mol
Exact Mass526.19
IUPAC Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1cc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)ccc1C(=O)O
InChIInChI=1S/C32H25F3N2O2/c1-20-15-25(13-14-26(20)31(38)39)36-18-22-9-5-10-23(17-22)29-24(16-21-7-3-2-4-8-21)19-37-30-27(29)11-6-12-28(30)32(33,34)35/h2-15,17,19,36H,16,18H2,1H3,(H,38,39)
InChIKeyNNLMAOQUWXZGEC-UHFFFAOYSA-N
XLogP8.13
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 58.13
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]-2-methylbenzoic acid?
The IUPAC name of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid (CID 25225787) is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid is Cc1cc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is NNLMAOQUWXZGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O2/c1-20-15-25(13-14-26(20)31(38)39)36-18-22-9-5-10-23(17-22)29-24(16-21-7-3-2-4-8-21)19-37-30-27(29)11-6-12-28(30)32(33,34)35/h2-15,17,19,36H,16,18H2,1H3,(H,38,39).
What are the key properties of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid?
4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 526.56 g/mol, XLogP of 8.13, 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]-2-methylbenzoic acid is sourced from PubChem (CID 25225787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).