N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C24H23F3N4O3 — CID 10005009

IUPACN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCc1cc(N2CC3CC2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H23F3N4O3/c1-14-8-22(31-12-16-9-17(31)11-28-16)30-21-7-2-15(10-20(14)21)29-23(32)13-33-18-3-5-19(6-4-18)34-24(25,26)27/h2-8,10,16-17,28H,9,11-13H2,1H3,(H,29,32)
InChIKeyQJVKSHKJQIYIKU-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.01
Rot. Bonds6

About N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 10005009) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
PubChem CID10005009
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC NameN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCc1cc(N2CC3CC2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H23F3N4O3/c1-14-8-22(31-12-16-9-17(31)11-28-16)30-21-7-2-15(10-20(14)21)29-23(32)13-33-18-3-5-19(6-4-18)34-24(25,26)27/h2-8,10,16-17,28H,9,11-13H2,1H3,(H,29,32)
InChIKeyQJVKSHKJQIYIKU-UHFFFAOYSA-N
XLogP4.01
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The IUPAC name of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 10005009) is N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.
What is the SMILES notation for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The canonical SMILES for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is Cc1cc(N2CC3CC2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The InChIKey is QJVKSHKJQIYIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14-8-22(31-12-16-9-17(31)11-28-16)30-21-7-2-15(10-20(14)21)29-23(32)13-33-18-3-5-19(6-4-18)34-24(25,26)27/h2-8,10,16-17,28H,9,11-13H2,1H3,(H,29,32).
What are the key properties of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 472.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 10005009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).