N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide

C21H16F3N3O3 — CID 46467441

IUPACN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide
SMILESCOc1ccc2nc(C)c(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)cc2c1
InChIInChI=1S/C21H16F3N3O3/c1-12-17(9-13-8-16(29-2)4-5-18(13)26-12)20(28)27-15-3-6-19(14(7-15)10-25)30-11-21(22,23)24/h3-9H,11H2,1-2H3,(H,27,28)
InChIKeyAMSYODBLIIIKTA-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.62
Rot. Bonds5

About N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide (PubChem CID 46467441) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide
PubChem CID46467441
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide
SMILESCOc1ccc2nc(C)c(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)cc2c1
InChIInChI=1S/C21H16F3N3O3/c1-12-17(9-13-8-16(29-2)4-5-18(13)26-12)20(28)27-15-3-6-19(14(7-15)10-25)30-11-21(22,23)24/h3-9H,11H2,1-2H3,(H,27,28)
InChIKeyAMSYODBLIIIKTA-UHFFFAOYSA-N
XLogP4.62
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55725083
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55710724
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 98797706
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]quinoline-2-carboxamide
CID 55711742
6-methoxy-2-methyl-N-[3-(trifluoromethoxy)phenyl]quinoline-3-carboxamide
CID 38033463
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
N-(3-acetamido-4-fluorophenyl)-6-methoxy-2-methylquinoline-3-carboxamide
CID 46632736
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46487476
N-(4-methoxyphenyl)-2,6-dimethylquinoline-3-carboxamide
CID 34742642
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956
N-(4-ethylsulfonylphenyl)-6-methoxy-2-methylquinoline-3-carboxamide
CID 39862992

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide?
The IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide (CID 46467441) is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide is COc1ccc2nc(C)c(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)cc2c1.
What is the InChIKey of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide?
The InChIKey is AMSYODBLIIIKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-12-17(9-13-8-16(29-2)4-5-18(13)26-12)20(28)27-15-3-6-19(14(7-15)10-25)30-11-21(22,23)24/h3-9H,11H2,1-2H3,(H,27,28).
What are the key properties of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide?
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide has a molecular weight of 415.37 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide is sourced from PubChem (CID 46467441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).