2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H24F3N3O2 — CID 37106094

IUPAC2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H24F3N3O2/c1-16-6-4-7-17(14-16)21(30)28-11-5-10-27(12-13-28)15-20(29)26-19-9-3-2-8-18(19)22(23,24)25/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,26,29)
InChIKeyGKTIABHRVUSXCI-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.80
Rot. Bonds4

About 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 37106094) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID37106094
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H24F3N3O2/c1-16-6-4-7-17(14-16)21(30)28-11-5-10-27(12-13-28)15-20(29)26-19-9-3-2-8-18(19)22(23,24)25/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,26,29)
InChIKeyGKTIABHRVUSXCI-UHFFFAOYSA-N
XLogP3.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30501843
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37108728
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309
N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 37106094) is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GKTIABHRVUSXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-16-6-4-7-17(14-16)21(30)28-11-5-10-27(12-13-28)15-20(29)26-19-9-3-2-8-18(19)22(23,24)25/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,26,29).
What are the key properties of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 419.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 37106094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).