N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide

C21H18F4N2O3 — CID 56847737

IUPACN-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1cccc(F)c1OC
InChIInChI=1S/C21H18F4N2O3/c1-11-14-8-7-13(21(23,24)25)9-16(14)27-20(30-3)17(11)19(28)26-10-12-5-4-6-15(22)18(12)29-2/h4-9H,10H2,1-3H3,(H,26,28)
InChIKeyIYOCLVJFGTZSQL-UHFFFAOYSA-N
MW422.38 g/mol
LogP4.65
Rot. Bonds5

About N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide

N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 56847737) has the molecular formula C21H18F4N2O3 and a molecular weight of 422.38 g/mol. Its IUPAC name is N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID56847737
Molecular FormulaC21H18F4N2O3
Molecular Weight422.38 g/mol
Exact Mass422.13
IUPAC NameN-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1cccc(F)c1OC
InChIInChI=1S/C21H18F4N2O3/c1-11-14-8-7-13(21(23,24)25)9-16(14)27-20(30-3)17(11)19(28)26-10-12-5-4-6-15(22)18(12)29-2/h4-9H,10H2,1-3H3,(H,26,28)
InChIKeyIYOCLVJFGTZSQL-UHFFFAOYSA-N
XLogP4.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-methyl-N-[(3-methylphenyl)methyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848338
2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848083
2-ethyl-N-[(2-fluorophenyl)methyl]-4-methylquinoline-3-carboxamide
CID 9192896
methyl 2-[4-methyl-7-(trifluoromethyl)quinolin-2-yl]acetate
CID 82575136
3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[(3-fluoro-2-methoxyphenyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 166708812
3-bromo-4-chloro-N-[(3-fluoro-2-methoxyphenyl)methyl]benzamide
CID 90720348
3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[(3-fluoro-2-methoxyphenyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
CID 146386427
N-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;2-methylpropan-2-amine
CID 171929449
N-[(2-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272108
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide
CID 67134021
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 5010709

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (CID 56847737) is N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is COc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1cccc(F)c1OC.
What is the InChIKey of N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is IYOCLVJFGTZSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O3/c1-11-14-8-7-13(21(23,24)25)9-16(14)27-20(30-3)17(11)19(28)26-10-12-5-4-6-15(22)18(12)29-2/h4-9H,10H2,1-3H3,(H,26,28).
What are the key properties of N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 422.38 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 56847737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).