N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C25H24F3N3O — CID 22018944

IUPACN-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3C4)ccc2c1
InChIInChI=1S/C25H24F3N3O/c26-25(27,28)19-6-1-16(2-7-19)4-12-24(32)29-20-8-10-22-18(14-20)5-11-23(30-22)31-15-17-3-9-21(31)13-17/h1-2,5-8,10-11,14,17,21H,3-4,9,12-13,15H2,(H,29,32)
InChIKeyVMYOYPJHFIMQIY-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.81
Rot. Bonds5

About N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 22018944) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID22018944
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC NameN-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3C4)ccc2c1
InChIInChI=1S/C25H24F3N3O/c26-25(27,28)19-6-1-16(2-7-19)4-12-24(32)29-20-8-10-22-18(14-20)5-11-23(30-22)31-15-17-3-9-21(31)13-17/h1-2,5-8,10-11,14,17,21H,3-4,9,12-13,15H2,(H,29,32)
InChIKeyVMYOYPJHFIMQIY-UHFFFAOYSA-N
XLogP5.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 22018944) is N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3C4)ccc2c1.
What is the InChIKey of N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VMYOYPJHFIMQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O/c26-25(27,28)19-6-1-16(2-7-19)4-12-24(32)29-20-8-10-22-18(14-20)5-11-23(30-22)31-15-17-3-9-21(31)13-17/h1-2,5-8,10-11,14,17,21H,3-4,9,12-13,15H2,(H,29,32).
What are the key properties of N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 439.48 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 22018944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).