N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide

C22H23F3N4O2 — CID 19592902

IUPACN-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide
SMILESCNCCNc1c(COC)cnc2c(NC(=O)c3ccccc3C(F)(F)F)cccc12
InChIInChI=1S/C22H23F3N4O2/c1-26-10-11-27-19-14(13-31-2)12-28-20-16(19)7-5-9-18(20)29-21(30)15-6-3-4-8-17(15)22(23,24)25/h3-9,12,26H,10-11,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDCCRTEWMJJPTJP-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.28
Rot. Bonds8

About N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide

N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide (PubChem CID 19592902) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide
PubChem CID19592902
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC NameN-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide
SMILESCNCCNc1c(COC)cnc2c(NC(=O)c3ccccc3C(F)(F)F)cccc12
InChIInChI=1S/C22H23F3N4O2/c1-26-10-11-27-19-14(13-31-2)12-28-20-16(19)7-5-9-18(20)29-21(30)15-6-3-4-8-17(15)22(23,24)25/h3-9,12,26H,10-11,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDCCRTEWMJJPTJP-UHFFFAOYSA-N
XLogP4.28
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide (CID 19592902) is N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide is CNCCNc1c(COC)cnc2c(NC(=O)c3ccccc3C(F)(F)F)cccc12.
What is the InChIKey of N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is DCCRTEWMJJPTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-26-10-11-27-19-14(13-31-2)12-28-20-16(19)7-5-9-18(20)29-21(30)15-6-3-4-8-17(15)22(23,24)25/h3-9,12,26H,10-11,13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide?
N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 432.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 19592902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).