N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

C25H27F3N4O2 — CID 25001444

IUPACN-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccccc4C(F)(F)F)CC(C2)O3)cc1
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)23-4-2-1-3-20(23)9-10-31-13-21-15-32(16-22(14-31)34-21)17-24(33)30-12-19-7-5-18(11-29)6-8-19/h1-8,21-22H,9-10,12-17H2,(H,30,33)
InChIKeyPJXDQSFKAZRAJM-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.82
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 25001444) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID25001444
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccccc4C(F)(F)F)CC(C2)O3)cc1
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)23-4-2-1-3-20(23)9-10-31-13-21-15-32(16-22(14-31)34-21)17-24(33)30-12-19-7-5-18(11-29)6-8-19/h1-8,21-22H,9-10,12-17H2,(H,30,33)
InChIKeyPJXDQSFKAZRAJM-UHFFFAOYSA-N
XLogP2.82
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 25001444) is N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccccc4C(F)(F)F)CC(C2)O3)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The InChIKey is PJXDQSFKAZRAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c26-25(27,28)23-4-2-1-3-20(23)9-10-31-13-21-15-32(16-22(14-31)34-21)17-24(33)30-12-19-7-5-18(11-29)6-8-19/h1-8,21-22H,9-10,12-17H2,(H,30,33).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 472.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 25001444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).