2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C31H35F3N4O3 — CID 110074712

IUPAC2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C31H35F3N4O3/c1-23(39)38-16-6-15-36(20-24-7-5-9-28(19-24)41-2)17-18-37(21-25-8-3-4-10-29(25)38)22-30(40)35-27-13-11-26(12-14-27)31(32,33)34/h3-5,7-14,19H,6,15-18,20-22H2,1-2H3,(H,35,40)
InChIKeyFHGBGRDQLUVOBJ-UHFFFAOYSA-N
MW568.64 g/mol
LogP5.41
Rot. Bonds6

About 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 110074712) has the molecular formula C31H35F3N4O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID110074712
Molecular FormulaC31H35F3N4O3
Molecular Weight568.64 g/mol
Exact Mass568.27
IUPAC Name2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C31H35F3N4O3/c1-23(39)38-16-6-15-36(20-24-7-5-9-28(19-24)41-2)17-18-37(21-25-8-3-4-10-29(25)38)22-30(40)35-27-13-11-26(12-14-27)31(32,33)34/h3-5,7-14,19H,6,15-18,20-22H2,1-2H3,(H,35,40)
InChIKeyFHGBGRDQLUVOBJ-UHFFFAOYSA-N
XLogP5.41
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 133065966
(2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one
CID 133066100
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31129739
N-(4-chlorophenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195037
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 17281533
2-(3-methoxyphenyl)-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]acetamide
CID 131909721
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133080378
2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 133072719
1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 110073336
N-(3-methoxyphenyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]acetamide
CID 171337888
1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 133071980

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 110074712) is 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FHGBGRDQLUVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O3/c1-23(39)38-16-6-15-36(20-24-7-5-9-28(19-24)41-2)17-18-37(21-25-8-3-4-10-29(25)38)22-30(40)35-27-13-11-26(12-14-27)31(32,33)34/h3-5,7-14,19H,6,15-18,20-22H2,1-2H3,(H,35,40).
What are the key properties of 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 568.64 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 110074712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).