8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid

C25H26ClF3N4O3 — CID 10673603

IUPAC8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(Cl)cccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C25H26ClF3N4O3/c26-19-6-3-5-17-22(18(24(34)35)15-31-23(17)19)30-9-4-10-32-11-13-33(14-12-32)20-7-1-2-8-21(20)36-16-25(27,28)29/h1-3,5-8,15H,4,9-14,16H2,(H,30,31)(H,34,35)
InChIKeyOKIGTOQZVOKEBO-UHFFFAOYSA-N
MW522.96 g/mol
LogP5.15
Rot. Bonds9

About 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid

8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid (PubChem CID 10673603) has the molecular formula C25H26ClF3N4O3 and a molecular weight of 522.96 g/mol. Its IUPAC name is 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid
PubChem CID10673603
Molecular FormulaC25H26ClF3N4O3
Molecular Weight522.96 g/mol
Exact Mass522.16
IUPAC Name8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(Cl)cccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C25H26ClF3N4O3/c26-19-6-3-5-17-22(18(24(34)35)15-31-23(17)19)30-9-4-10-32-11-13-33(14-12-32)20-7-1-2-8-21(20)36-16-25(27,28)29/h1-3,5-8,15H,4,9-14,16H2,(H,30,31)(H,34,35)
InChIKeyOKIGTOQZVOKEBO-UHFFFAOYSA-N
XLogP5.15
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid (CID 10673603) is 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid is O=C(O)c1cnc2c(Cl)cccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1.
What is the InChIKey of 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid?
The InChIKey is OKIGTOQZVOKEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O3/c26-19-6-3-5-17-22(18(24(34)35)15-31-23(17)19)30-9-4-10-32-11-13-33(14-12-32)20-7-1-2-8-21(20)36-16-25(27,28)29/h1-3,5-8,15H,4,9-14,16H2,(H,30,31)(H,34,35).
What are the key properties of 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid?
8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid has a molecular weight of 522.96 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 10673603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).