2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid

C26H19F3N2O4 — CID 70681815

IUPAC2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid
SMILESCn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CC(=O)O)cc21
InChIInChI=1S/C26H19F3N2O4/c1-31-14-20(24(34)19-9-7-15(11-22(19)31)12-23(32)33)25(35)30-17-8-10-18(16-5-3-2-4-6-16)21(13-17)26(27,28)29/h2-11,13-14H,12H2,1H3,(H,30,35)(H,32,33)
InChIKeyIKTGSFFBLXPUDT-UHFFFAOYSA-N
MW480.44 g/mol
LogP5.10
Rot. Bonds5

About 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid

2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid (PubChem CID 70681815) has the molecular formula C26H19F3N2O4 and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid
PubChem CID70681815
Molecular FormulaC26H19F3N2O4
Molecular Weight480.44 g/mol
Exact Mass480.13
IUPAC Name2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid
SMILESCn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CC(=O)O)cc21
InChIInChI=1S/C26H19F3N2O4/c1-31-14-20(24(34)19-9-7-15(11-22(19)31)12-23(32)33)25(35)30-17-8-10-18(16-5-3-2-4-6-16)21(13-17)26(27,28)29/h2-11,13-14H,12H2,1H3,(H,30,35)(H,32,33)
InChIKeyIKTGSFFBLXPUDT-UHFFFAOYSA-N
XLogP5.10
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid?
The IUPAC name of 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid (CID 70681815) is 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid is Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid?
The InChIKey is IKTGSFFBLXPUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O4/c1-31-14-20(24(34)19-9-7-15(11-22(19)31)12-23(32)33)25(35)30-17-8-10-18(16-5-3-2-4-6-16)21(13-17)26(27,28)29/h2-11,13-14H,12H2,1H3,(H,30,35)(H,32,33).
What are the key properties of 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid?
2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid has a molecular weight of 480.44 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-7-yl]acetic acid is sourced from PubChem (CID 70681815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).