4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide

C17H21F6N3O — CID 78888469

IUPAC4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6N3O/c1-12(13-4-2-5-14(10-13)17(21,22)23)24-15(27)26-7-3-6-25(8-9-26)11-16(18,19)20/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,24,27)
InChIKeyIUJOLOYCHOJSDM-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.05
Rot. Bonds3

About 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide

4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 78888469) has the molecular formula C17H21F6N3O and a molecular weight of 397.36 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
PubChem CID78888469
Molecular FormulaC17H21F6N3O
Molecular Weight397.36 g/mol
Exact Mass397.16
IUPAC Name4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6N3O/c1-12(13-4-2-5-14(10-13)17(21,22)23)24-15(27)26-7-3-6-25(8-9-26)11-16(18,19)20/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,24,27)
InChIKeyIUJOLOYCHOJSDM-UHFFFAOYSA-N
XLogP4.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71868113
3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 110894959
N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112832051
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 146083360
1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 51126470
N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 97240768
N-[1-(3-fluorophenyl)ethyl]azepane-1-carboxamide
CID 115575913
2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 60683177
N-[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]azetidine-1-carboxamide
CID 95189601
2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 41074693
1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000122
2-(oxolan-2-ylmethylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 119686315

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide (CID 78888469) is 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is IUJOLOYCHOJSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6N3O/c1-12(13-4-2-5-14(10-13)17(21,22)23)24-15(27)26-7-3-6-25(8-9-26)11-16(18,19)20/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,24,27).
What are the key properties of 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78888469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).