N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide

C21H15F7N2O2 — CID 56847781

IUPACN-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c(OCC(F)(F)F)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H15F7N2O2/c1-11-15-6-5-13(21(26,27)28)8-16(15)30-19(32-10-20(23,24)25)17(11)18(31)29-9-12-3-2-4-14(22)7-12/h2-8H,9-10H2,1H3,(H,29,31)
InChIKeyDMIUEUYXAWERAP-UHFFFAOYSA-N
MW460.35 g/mol
LogP5.57
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide

N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 56847781) has the molecular formula C21H15F7N2O2 and a molecular weight of 460.35 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID56847781
Molecular FormulaC21H15F7N2O2
Molecular Weight460.35 g/mol
Exact Mass460.10
IUPAC NameN-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c(OCC(F)(F)F)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H15F7N2O2/c1-11-15-6-5-13(21(26,27)28)8-16(15)30-19(32-10-20(23,24)25)17(11)18(31)29-9-12-3-2-4-14(22)7-12/h2-8H,9-10H2,1H3,(H,29,31)
InChIKeyDMIUEUYXAWERAP-UHFFFAOYSA-N
XLogP5.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 56847781) is N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide is Cc1c(C(=O)NCc2cccc(F)c2)c(OCC(F)(F)F)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is DMIUEUYXAWERAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N2O2/c1-11-15-6-5-13(21(26,27)28)8-16(15)30-19(32-10-20(23,24)25)17(11)18(31)29-9-12-3-2-4-14(22)7-12/h2-8H,9-10H2,1H3,(H,29,31).
What are the key properties of N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide?
N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 460.35 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 56847781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).