azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone

C17H19F3N4O — CID 42189413

IUPACazepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2cccc(C(F)(F)F)c2)nn1)N1CCCCCC1
InChIInChI=1S/C17H19F3N4O/c18-17(19,20)14-7-5-6-13(10-14)11-24-12-15(21-22-24)16(25)23-8-3-1-2-4-9-23/h5-7,10,12H,1-4,8-9,11H2
InChIKeyMDEZEEZCVAYADW-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.36
Rot. Bonds3

About azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone

azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone (PubChem CID 42189413) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
PubChem CID42189413
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Nameazepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2cccc(C(F)(F)F)c2)nn1)N1CCCCCC1
InChIInChI=1S/C17H19F3N4O/c18-17(19,20)14-7-5-6-13(10-14)11-24-12-15(21-22-24)16(25)23-8-3-1-2-4-9-23/h5-7,10,12H,1-4,8-9,11H2
InChIKeyMDEZEEZCVAYADW-UHFFFAOYSA-N
XLogP3.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

piperidin-1-yl-[1-[1-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidin-4-yl]triazol-4-yl]methanone
CID 42238220
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776
N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 45173316
pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone
CID 25290515
N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42292618
N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 28731341
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45176404
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42160017
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19500261
2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
CID 66288731

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone (CID 42189413) is azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone is O=C(c1cn(Cc2cccc(C(F)(F)F)c2)nn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The InChIKey is MDEZEEZCVAYADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c18-17(19,20)14-7-5-6-13(10-14)11-24-12-15(21-22-24)16(25)23-8-3-1-2-4-9-23/h5-7,10,12H,1-4,8-9,11H2.
What are the key properties of azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone has a molecular weight of 352.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone is sourced from PubChem (CID 42189413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).