4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid

C33H27F3N2O2 — CID 25226505

IUPAC4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C33H27F3N2O2/c1-20-15-29(21(2)14-27(20)32(39)40)37-18-23-10-6-11-24(17-23)30-25(16-22-8-4-3-5-9-22)19-38-31-26(30)12-7-13-28(31)33(34,35)36/h3-15,17,19,37H,16,18H2,1-2H3,(H,39,40)
InChIKeyBSJQSKJUYRWCTF-UHFFFAOYSA-N
MW540.59 g/mol
LogP8.44
Rot. Bonds7

About 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid

4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid (PubChem CID 25226505) has the molecular formula C33H27F3N2O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid
PubChem CID25226505
Molecular FormulaC33H27F3N2O2
Molecular Weight540.59 g/mol
Exact Mass540.20
IUPAC Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C33H27F3N2O2/c1-20-15-29(21(2)14-27(20)32(39)40)37-18-23-10-6-11-24(17-23)30-25(16-22-8-4-3-5-9-22)19-38-31-26(30)12-7-13-28(31)33(34,35)36/h3-15,17,19,37H,16,18H2,1-2H3,(H,39,40)
InChIKeyBSJQSKJUYRWCTF-UHFFFAOYSA-N
XLogP8.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 58.44
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]-2,5-dimethylbenzoic acid?
The IUPAC name of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid (CID 25226505) is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid is Cc1cc(C(=O)O)c(C)cc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid?
The InChIKey is BSJQSKJUYRWCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O2/c1-20-15-29(21(2)14-27(20)32(39)40)37-18-23-10-6-11-24(17-23)30-25(16-22-8-4-3-5-9-22)19-38-31-26(30)12-7-13-28(31)33(34,35)36/h3-15,17,19,37H,16,18H2,1-2H3,(H,39,40).
What are the key properties of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid?
4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,5-dimethylbenzoic acid has a molecular weight of 540.59 g/mol, XLogP of 8.44, 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]-2,5-dimethylbenzoic acid is sourced from PubChem (CID 25226505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).