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

C31H22F4N2O2 — CID 25224830

IUPAC3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C31H22F4N2O2/c32-26-13-12-22(30(38)39)16-27(26)36-17-20-8-4-9-21(15-20)28-23(14-19-6-2-1-3-7-19)18-37-29-24(28)10-5-11-25(29)31(33,34)35/h1-13,15-16,18,36H,14,17H2,(H,38,39)
InChIKeyUGDACSYGKJIYGJ-UHFFFAOYSA-N
MW530.52 g/mol
LogP7.96
Rot. Bonds7

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

3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid (PubChem CID 25224830) has the molecular formula C31H22F4N2O2 and a molecular weight of 530.52 g/mol. Its IUPAC name is 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid
PubChem CID25224830
Molecular FormulaC31H22F4N2O2
Molecular Weight530.52 g/mol
Exact Mass530.16
IUPAC Name3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C31H22F4N2O2/c32-26-13-12-22(30(38)39)16-27(26)36-17-20-8-4-9-21(15-20)28-23(14-19-6-2-1-3-7-19)18-37-29-24(28)10-5-11-25(29)31(33,34)35/h1-13,15-16,18,36H,14,17H2,(H,38,39)
InChIKeyUGDACSYGKJIYGJ-UHFFFAOYSA-N
XLogP7.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid (CID 25224830) is 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid?
The InChIKey is UGDACSYGKJIYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N2O2/c32-26-13-12-22(30(38)39)16-27(26)36-17-20-8-4-9-21(15-20)28-23(14-19-6-2-1-3-7-19)18-37-29-24(28)10-5-11-25(29)31(33,34)35/h1-13,15-16,18,36H,14,17H2,(H,38,39).
What are the key properties of 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid?
3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid has a molecular weight of 530.52 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 25224830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).