2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

C22H23F6N3O — CID 16608496

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6N3O/c23-21(24,25)17-11-18(22(26,27)28)13-19(12-17)29-20(32)15-31-8-4-7-30(9-10-31)14-16-5-2-1-3-6-16/h1-3,5-6,11-13H,4,7-10,14-15H2,(H,29,32)
InChIKeyVQZFFNSPJLHNCE-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.87
Rot. Bonds5

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (PubChem CID 16608496) has the molecular formula C22H23F6N3O and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
PubChem CID16608496
Molecular FormulaC22H23F6N3O
Molecular Weight459.43 g/mol
Exact Mass459.17
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6N3O/c23-21(24,25)17-11-18(22(26,27)28)13-19(12-17)29-20(32)15-31-8-4-7-30(9-10-31)14-16-5-2-1-3-6-16/h1-3,5-6,11-13H,4,7-10,14-15H2,(H,29,32)
InChIKeyVQZFFNSPJLHNCE-UHFFFAOYSA-N
XLogP4.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618129
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171701512
4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 78870930
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 16618248
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907297

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (CID 16608496) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The InChIKey is VQZFFNSPJLHNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O/c23-21(24,25)17-11-18(22(26,27)28)13-19(12-17)29-20(32)15-31-8-4-7-30(9-10-31)14-16-5-2-1-3-6-16/h1-3,5-6,11-13H,4,7-10,14-15H2,(H,29,32).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide has a molecular weight of 459.43 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16608496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).