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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Related Compounds

3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 164853355
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-[4-[5-[(3-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetamide
CID 142798372
methyl 2-[4-(6,7-dimethoxyquinoxalin-2-yl)-2-fluorophenyl]acetate
CID 164853359
[N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid
CID 118946875
1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one
CID 123807928
2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 90435613
3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829444
4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide
CID 23585427
2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide
CID 163362774
2-[2-fluoro-4-(6-hydroxy-7-methoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 137001513
N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(4-ethoxy-6-oxo-3H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 139208329
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide
CID 58964623

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).