2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid

C26H18F3N3O2 — CID 23648470

IUPAC2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESN#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C26H18F3N3O2/c27-26(28,29)22-6-2-5-21-24(19(13-30)15-32-25(21)22)18-3-1-4-20(12-18)31-14-17-9-7-16(8-10-17)11-23(33)34/h1-10,12,15,31H,11,14H2,(H,33,34)
InChIKeyYNYIBKWUFCUQQY-UHFFFAOYSA-N
MW461.44 g/mol
LogP6.03
Rot. Bonds6

About 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid

2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (PubChem CID 23648470) has the molecular formula C26H18F3N3O2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
PubChem CID23648470
Molecular FormulaC26H18F3N3O2
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC Name2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESN#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C26H18F3N3O2/c27-26(28,29)22-6-2-5-21-24(19(13-30)15-32-25(21)22)18-3-1-4-20(12-18)31-14-17-9-7-16(8-10-17)11-23(33)34/h1-10,12,15,31H,11,14H2,(H,33,34)
InChIKeyYNYIBKWUFCUQQY-UHFFFAOYSA-N
XLogP6.03
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (CID 23648470) is 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is N#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The InChIKey is YNYIBKWUFCUQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O2/c27-26(28,29)22-6-2-5-21-24(19(13-30)15-32-25(21)22)18-3-1-4-20(12-18)31-14-17-9-7-16(8-10-17)11-23(33)34/h1-10,12,15,31H,11,14H2,(H,33,34).
What are the key properties of 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid has a molecular weight of 461.44 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23648470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).