2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide

C20H17Cl2F3N4O — CID 19592936

IUPAC2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide
SMILESCNCCNc1ccnc2c(NC(=O)c3c(Cl)cccc3Cl)cc(C(F)(F)F)cc12
InChIInChI=1S/C20H17Cl2F3N4O/c1-26-7-8-27-15-5-6-28-18-12(15)9-11(20(23,24)25)10-16(18)29-19(30)17-13(21)3-2-4-14(17)22/h2-6,9-10,26H,7-8H2,1H3,(H,27,28)(H,29,30)
InChIKeyPSIFRZQRTHFFJY-UHFFFAOYSA-N
MW457.28 g/mol
LogP5.44
Rot. Bonds6

About 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide

2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide (PubChem CID 19592936) has the molecular formula C20H17Cl2F3N4O and a molecular weight of 457.28 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide
PubChem CID19592936
Molecular FormulaC20H17Cl2F3N4O
Molecular Weight457.28 g/mol
Exact Mass456.07
IUPAC Name2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide
SMILESCNCCNc1ccnc2c(NC(=O)c3c(Cl)cccc3Cl)cc(C(F)(F)F)cc12
InChIInChI=1S/C20H17Cl2F3N4O/c1-26-7-8-27-15-5-6-28-18-12(15)9-11(20(23,24)25)10-16(18)29-19(30)17-13(21)3-2-4-14(17)22/h2-6,9-10,26H,7-8H2,1H3,(H,27,28)(H,29,30)
InChIKeyPSIFRZQRTHFFJY-UHFFFAOYSA-N
XLogP5.44
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.28
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide (CID 19592936) is 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide is CNCCNc1ccnc2c(NC(=O)c3c(Cl)cccc3Cl)cc(C(F)(F)F)cc12.
What is the InChIKey of 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide?
The InChIKey is PSIFRZQRTHFFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O/c1-26-7-8-27-15-5-6-28-18-12(15)9-11(20(23,24)25)10-16(18)29-19(30)17-13(21)3-2-4-14(17)22/h2-6,9-10,26H,7-8H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide?
2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide has a molecular weight of 457.28 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-[2-(methylamino)ethylamino]-6-(trifluoromethyl)quinolin-8-yl]benzamide is sourced from PubChem (CID 19592936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).