N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide

C27H20F6N2O2 — CID 46100225

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C27H20F6N2O2/c1-2-37-20-9-7-17(8-10-20)24-14-22(21-5-3-4-6-23(21)35-24)25(36)34-15-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-14H,2,15H2,1H3,(H,34,36)
InChIKeyITALYQHXMOHOHW-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.27
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide (PubChem CID 46100225) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
PubChem CID46100225
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C27H20F6N2O2/c1-2-37-20-9-7-17(8-10-20)24-14-22(21-5-3-4-6-23(21)35-24)25(36)34-15-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-14H,2,15H2,1H3,(H,34,36)
InChIKeyITALYQHXMOHOHW-UHFFFAOYSA-N
XLogP7.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide (CID 46100225) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is ITALYQHXMOHOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c1-2-37-20-9-7-17(8-10-20)24-14-22(21-5-3-4-6-23(21)35-24)25(36)34-15-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-14H,2,15H2,1H3,(H,34,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 46100225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).