N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

About N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 11597831) has the molecular formula C19H25F3N4O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound Name	N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID	11597831
Molecular Formula	C19H25F3N4O4S
Molecular Weight	462.49 g/mol
Exact Mass	462.15
IUPAC Name	N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILES	N#Cc1ccc(OCCCN2CC3CN(CCNS(=O)(=O)C(F)(F)F)CC(C2)O3)cc1
InChI	InChI=1S/C19H25F3N4O4S/c20-19(21,22)31(27,28)24-6-8-26-13-17-11-25(12-18(14-26)30-17)7-1-9-29-16-4-2-15(10-23)3-5-16/h2-5,17-18,24H,1,6-9,11-14H2
InChIKey	MJAFQRMQGNRMGJ-UHFFFAOYSA-N
XLogP	1.15
TPSA	94.90 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 11597831) is N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is N#Cc1ccc(OCCCN2CC3CN(CCNS(=O)(=O)C(F)(F)F)CC(C2)O3)cc1.

What is the InChIKey of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is MJAFQRMQGNRMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O4S/c20-19(21,22)31(27,28)24-6-8-26-13-17-11-25(12-18(14-26)30-17)7-1-9-29-16-4-2-15(10-23)3-5-16/h2-5,17-18,24H,1,6-9,11-14H2.

What are the key properties of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?

N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 462.49 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 11597831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).