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

C23H23ClF3N5O2 — CID 68606096

IUPAC4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESCNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N5O2/c1-28-12-14-13-29-19-4-2-15(24)10-17(19)21(14)30-16-3-5-20(18(11-16)23(25,26)27)31-6-8-32(9-7-31)22(33)34/h2-5,10-11,13,28H,6-9,12H2,1H3,(H,29,30)(H,33,34)
InChIKeyIGCDQJCKWRZLDN-UHFFFAOYSA-N
MW493.92 g/mol
LogP5.17
Rot. Bonds5

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

4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 68606096) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID68606096
Molecular FormulaC23H23ClF3N5O2
Molecular Weight493.92 g/mol
Exact Mass493.15
IUPAC Name4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESCNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N5O2/c1-28-12-14-13-29-19-4-2-15(24)10-17(19)21(14)30-16-3-5-20(18(11-16)23(25,26)27)31-6-8-32(9-7-31)22(33)34/h2-5,10-11,13,28H,6-9,12H2,1H3,(H,29,30)(H,33,34)
InChIKeyIGCDQJCKWRZLDN-UHFFFAOYSA-N
XLogP5.17
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 55.17
H-Bond Donors ≤ 53
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-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 68606096) is 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is CNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)O)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is IGCDQJCKWRZLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2/c1-28-12-14-13-29-19-4-2-15(24)10-17(19)21(14)30-16-3-5-20(18(11-16)23(25,26)27)31-6-8-32(9-7-31)22(33)34/h2-5,10-11,13,28H,6-9,12H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 493.92 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68606096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).