N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide

C27H23F3N2O4 — CID 69441638

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3ccccc3n(-c3cccc(C(F)(F)F)c3)c2=O)cc1OC
InChIInChI=1S/C27H23F3N2O4/c1-35-23-11-10-17(14-24(23)36-2)12-13-31-25(33)21-15-18-6-3-4-9-22(18)32(26(21)34)20-8-5-7-19(16-20)27(28,29)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)
InChIKeyJPIRFZHVFGVKCC-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.00
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 69441638) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID69441638
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3ccccc3n(-c3cccc(C(F)(F)F)c3)c2=O)cc1OC
InChIInChI=1S/C27H23F3N2O4/c1-35-23-11-10-17(14-24(23)36-2)12-13-31-25(33)21-15-18-6-3-4-9-22(18)32(26(21)34)20-8-5-7-19(16-20)27(28,29)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)
InChIKeyJPIRFZHVFGVKCC-UHFFFAOYSA-N
XLogP5.00
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 69441277
N-(cyclohexylmethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 69440372
1-(2-methoxyethyl)-N-[2-(2-methoxyphenyl)ethyl]-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 174497600
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 46096909
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4863732
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-8-carboxamide
CID 17401154
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
N-[2-(4-bromophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxamide
CID 142731963
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 5295724
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 69441638) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide is COc1ccc(CCNC(=O)c2cc3ccccc3n(-c3cccc(C(F)(F)F)c3)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is JPIRFZHVFGVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c1-35-23-11-10-17(14-24(23)36-2)12-13-31-25(33)21-15-18-6-3-4-9-22(18)32(26(21)34)20-8-5-7-19(16-20)27(28,29)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 69441638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).