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

C26H20F3N3O3 — CID 23648471

IUPAC2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C26H20F3N3O3/c27-26(28,29)21-6-2-5-19-23(20(25(30)35)14-32-24(19)21)17-3-1-4-18(12-17)31-13-16-9-7-15(8-10-16)11-22(33)34/h1-10,12,14,31H,11,13H2,(H2,30,35)(H,33,34)
InChIKeyWYSNMXQODNGIQW-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.26
Rot. Bonds7

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

2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (PubChem CID 23648471) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
PubChem CID23648471
Molecular FormulaC26H20F3N3O3
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C26H20F3N3O3/c27-26(28,29)21-6-2-5-19-23(20(25(30)35)14-32-24(19)21)17-3-1-4-18(12-17)31-13-16-9-7-15(8-10-16)11-22(33)34/h1-10,12,14,31H,11,13H2,(H2,30,35)(H,33,34)
InChIKeyWYSNMXQODNGIQW-UHFFFAOYSA-N
XLogP5.26
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (CID 23648471) is 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is NC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The InChIKey is WYSNMXQODNGIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c27-26(28,29)21-6-2-5-19-23(20(25(30)35)14-32-24(19)21)17-3-1-4-18(12-17)31-13-16-9-7-15(8-10-16)11-22(33)34/h1-10,12,14,31H,11,13H2,(H2,30,35)(H,33,34).
What are the key properties of 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid has a molecular weight of 479.46 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-carbamoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23648471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).