2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide

C30H29F4N3O4 — CID 164853354

IUPAC2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2ccc(-c3ccc(CC(=O)Nc4cc(OCCN(C)C)cc(C(F)(F)F)c4)c(F)c3)nc2cc1OC
InChIInChI=1S/C30H29F4N3O4/c1-37(2)9-10-41-23-15-21(30(32,33)34)14-22(16-23)35-29(38)13-18-5-6-19(11-24(18)31)25-8-7-20-12-27(39-3)28(40-4)17-26(20)36-25/h5-8,11-12,14-17H,9-10,13H2,1-4H3,(H,35,38)
InChIKeyXEKMBEGYBMYNTN-UHFFFAOYSA-N
MW571.57 g/mol
LogP6.20
Rot. Bonds10

About 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide

2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 164853354) has the molecular formula C30H29F4N3O4 and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide
PubChem CID164853354
Molecular FormulaC30H29F4N3O4
Molecular Weight571.57 g/mol
Exact Mass571.21
IUPAC Name2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2ccc(-c3ccc(CC(=O)Nc4cc(OCCN(C)C)cc(C(F)(F)F)c4)c(F)c3)nc2cc1OC
InChIInChI=1S/C30H29F4N3O4/c1-37(2)9-10-41-23-15-21(30(32,33)34)14-22(16-23)35-29(38)13-18-5-6-19(11-24(18)31)25-8-7-20-12-27(39-3)28(40-4)17-26(20)36-25/h5-8,11-12,14-17H,9-10,13H2,1-4H3,(H,35,38)
InChIKeyXEKMBEGYBMYNTN-UHFFFAOYSA-N
XLogP6.20
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide (CID 164853354) is 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide is COc1cc2ccc(-c3ccc(CC(=O)Nc4cc(OCCN(C)C)cc(C(F)(F)F)c4)c(F)c3)nc2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XEKMBEGYBMYNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O4/c1-37(2)9-10-41-23-15-21(30(32,33)34)14-22(16-23)35-29(38)13-18-5-6-19(11-24(18)31)25-8-7-20-12-27(39-3)28(40-4)17-26(20)36-25/h5-8,11-12,14-17H,9-10,13H2,1-4H3,(H,35,38).
What are the key properties of 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide?
2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 571.57 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 164853354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).