3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C22H18F3N3O3 — CID 23120795

IUPAC3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESO=C1CN(Cc2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc3c2C(=O)O)CCN1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)14-7-5-13(6-8-14)20-16(11-28-10-9-26-18(29)12-28)19(21(30)31)15-3-1-2-4-17(15)27-20/h1-8H,9-12H2,(H,26,29)(H,30,31)
InChIKeyJFHYQPLKCXUQBU-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.55
Rot. Bonds4

About 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 23120795) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID23120795
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESO=C1CN(Cc2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc3c2C(=O)O)CCN1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)14-7-5-13(6-8-14)20-16(11-28-10-9-26-18(29)12-28)19(21(30)31)15-3-1-2-4-17(15)27-20/h1-8H,9-12H2,(H,26,29)(H,30,31)
InChIKeyJFHYQPLKCXUQBU-UHFFFAOYSA-N
XLogP3.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 23120795) is 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is O=C1CN(Cc2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc3c2C(=O)O)CCN1.
What is the InChIKey of 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is JFHYQPLKCXUQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)14-7-5-13(6-8-14)20-16(11-28-10-9-26-18(29)12-28)19(21(30)31)15-3-1-2-4-17(15)27-20/h1-8H,9-12H2,(H,26,29)(H,30,31).
What are the key properties of 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 429.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 23120795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).