N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C24H25BrF3N3O3 — CID 3059378

IUPACN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(NC(=O)C(F)(F)F)c(Br)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H25BrF3N3O3/c1-34-21-12-20(30-23(33)24(26,27)28)19(25)11-18(21)22(32)29-15-9-16-7-8-17(10-15)31(16)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13H2,1H3,(H,29,32)(H,30,33)
InChIKeyJCHMDCXVBBMOAS-UHFFFAOYSA-N
MW540.38 g/mol
LogP4.88
Rot. Bonds6

About N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide

N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 3059378) has the molecular formula C24H25BrF3N3O3 and a molecular weight of 540.38 g/mol. Its IUPAC name is N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID3059378
Molecular FormulaC24H25BrF3N3O3
Molecular Weight540.38 g/mol
Exact Mass539.10
IUPAC NameN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(NC(=O)C(F)(F)F)c(Br)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H25BrF3N3O3/c1-34-21-12-20(30-23(33)24(26,27)28)19(25)11-18(21)22(32)29-15-9-16-7-8-17(10-15)31(16)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13H2,1H3,(H,29,32)(H,30,33)
InChIKeyJCHMDCXVBBMOAS-UHFFFAOYSA-N
XLogP4.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
N-[(1S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-bromobenzamide
CID 7223858
4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
CID 3059367
N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
CID 1461856
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 3217171
2-fluoro-N-[9-[(4-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 43813940
N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide
CID 20522623
N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 54130453
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)naphthalene-2-carboxamide
CID 54577620

Frequently Asked Questions

What is the IUPAC name of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 3059378) is N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide is COc1cc(NC(=O)C(F)(F)F)c(Br)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is JCHMDCXVBBMOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF3N3O3/c1-34-21-12-20(30-23(33)24(26,27)28)19(25)11-18(21)22(32)29-15-9-16-7-8-17(10-15)31(16)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 540.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 3059378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).