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

C26H29F3N4O2 — CID 25000108

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)CN1CC2CN(CCc3ccc(C(F)(F)F)cc3)CC(C1)O2
InChIInChI=1S/C26H29F3N4O2/c1-31(13-21-4-2-20(12-30)3-5-21)25(34)18-33-16-23-14-32(15-24(17-33)35-23)11-10-19-6-8-22(9-7-19)26(27,28)29/h2-9,23-24H,10-11,13-18H2,1H3
InChIKeyWWLMMKIPYJDPHZ-UHFFFAOYSA-N
MW486.54 g/mol
LogP3.16
Rot. Bonds7

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

N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 25000108) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID25000108
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)CN1CC2CN(CCc3ccc(C(F)(F)F)cc3)CC(C1)O2
InChIInChI=1S/C26H29F3N4O2/c1-31(13-21-4-2-20(12-30)3-5-21)25(34)18-33-16-23-14-32(15-24(17-33)35-23)11-10-19-6-8-22(9-7-19)26(27,28)29/h2-9,23-24H,10-11,13-18H2,1H3
InChIKeyWWLMMKIPYJDPHZ-UHFFFAOYSA-N
XLogP3.16
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 25000108) is N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(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]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is CN(Cc1ccc(C#N)cc1)C(=O)CN1CC2CN(CCc3ccc(C(F)(F)F)cc3)CC(C1)O2.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The InChIKey is WWLMMKIPYJDPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-31(13-21-4-2-20(12-30)3-5-21)25(34)18-33-16-23-14-32(15-24(17-33)35-23)11-10-19-6-8-22(9-7-19)26(27,28)29/h2-9,23-24H,10-11,13-18H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 486.54 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 25000108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).