1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone

C30H30F5N3O3 — CID 133070617

IUPAC1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)COc2cccc(C(F)(F)F)c2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C30H30F5N3O3/c1-21(39)38-12-6-11-36(18-22-7-3-2-4-8-22)13-14-37(19-23-15-26(31)27(32)17-28(23)38)29(40)20-41-25-10-5-9-24(16-25)30(33,34)35/h2-5,7-10,15-17H,6,11-14,18-20H2,1H3
InChIKeyYYGKXRSGEIEORP-UHFFFAOYSA-N
MW575.58 g/mol
LogP5.65
Rot. Bonds5

About 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone

1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 133070617) has the molecular formula C30H30F5N3O3 and a molecular weight of 575.58 g/mol. Its IUPAC name is 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID133070617
Molecular FormulaC30H30F5N3O3
Molecular Weight575.58 g/mol
Exact Mass575.22
IUPAC Name1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)COc2cccc(C(F)(F)F)c2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C30H30F5N3O3/c1-21(39)38-12-6-11-36(18-22-7-3-2-4-8-22)13-14-37(19-23-15-26(31)27(32)17-28(23)38)29(40)20-41-25-10-5-9-24(16-25)30(33,34)35/h2-5,7-10,15-17H,6,11-14,18-20H2,1H3
InChIKeyYYGKXRSGEIEORP-UHFFFAOYSA-N
XLogP5.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone with MolForge

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Related Compounds

1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067467
1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074550
1-[[3-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 133072117
1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074604
1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133070551
1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074575
1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
CID 133071045
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100758159
1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073565
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(4-chlorophenoxy)ethanone
CID 110073499
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068719

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 133070617) is 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)COc2cccc(C(F)(F)F)c2)Cc2cc(F)c(F)cc21.
What is the InChIKey of 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is YYGKXRSGEIEORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F5N3O3/c1-21(39)38-12-6-11-36(18-22-7-3-2-4-8-22)13-14-37(19-23-15-26(31)27(32)17-28(23)38)29(40)20-41-25-10-5-9-24(16-25)30(33,34)35/h2-5,7-10,15-17H,6,11-14,18-20H2,1H3.
What are the key properties of 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 575.58 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 133070617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).