4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C30H24F3N5O2 — CID 52947235

IUPAC4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H24F3N5O2/c31-30(32,33)24-17-22(6-8-28(24)37-11-13-38(14-12-37)29(39)40)36-27-9-10-34-26-7-5-19(16-23(26)27)21-15-20-3-1-2-4-25(20)35-18-21/h1-10,15-18H,11-14H2,(H,34,36)(H,39,40)
InChIKeyUZUVRFUOLOBORV-UHFFFAOYSA-N
MW543.55 g/mol
LogP7.01
Rot. Bonds4

About 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 52947235) has the molecular formula C30H24F3N5O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID52947235
Molecular FormulaC30H24F3N5O2
Molecular Weight543.55 g/mol
Exact Mass543.19
IUPAC Name4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H24F3N5O2/c31-30(32,33)24-17-22(6-8-28(24)37-11-13-38(14-12-37)29(39)40)36-27-9-10-34-26-7-5-19(16-23(26)27)21-15-20-3-1-2-4-25(20)35-18-21/h1-10,15-18H,11-14H2,(H,34,36)(H,39,40)
InChIKeyUZUVRFUOLOBORV-UHFFFAOYSA-N
XLogP7.01
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 52947235) is 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is UZUVRFUOLOBORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O2/c31-30(32,33)24-17-22(6-8-28(24)37-11-13-38(14-12-37)29(39)40)36-27-9-10-34-26-7-5-19(16-23(26)27)21-15-20-3-1-2-4-25(20)35-18-21/h1-10,15-18H,11-14H2,(H,34,36)(H,39,40).
What are the key properties of 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 543.55 g/mol, XLogP of 7.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 52947235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).