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

C24H25F3N4O2 — CID 24998560

IUPACN-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(Cc4ccc(C(F)(F)F)cc4)CC(C2)O3)cc1
InChIInChI=1S/C24H25F3N4O2/c25-24(26,27)20-7-5-19(6-8-20)11-30-12-21-14-31(15-22(13-30)33-21)16-23(32)29-10-18-3-1-17(9-28)2-4-18/h1-8,21-22H,10-16H2,(H,29,32)
InChIKeyCFJBRUDEMQDDSG-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.78
Rot. Bonds6

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

N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 24998560) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID24998560
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(Cc4ccc(C(F)(F)F)cc4)CC(C2)O3)cc1
InChIInChI=1S/C24H25F3N4O2/c25-24(26,27)20-7-5-19(6-8-20)11-30-12-21-14-31(15-22(13-30)33-21)16-23(32)29-10-18-3-1-17(9-28)2-4-18/h1-8,21-22H,10-16H2,(H,29,32)
InChIKeyCFJBRUDEMQDDSG-UHFFFAOYSA-N
XLogP2.78
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.78
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-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 24998560) is N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(Cc4ccc(C(F)(F)F)cc4)CC(C2)O3)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The InChIKey is CFJBRUDEMQDDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c25-24(26,27)20-7-5-19(6-8-20)11-30-12-21-14-31(15-22(13-30)33-21)16-23(32)29-10-18-3-1-17(9-28)2-4-18/h1-8,21-22H,10-16H2,(H,29,32).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 458.48 g/mol, XLogP of 2.78, 6 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-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 24998560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).