N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C17H19F3N4O3 — CID 25278674

IUPACN-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCN(C[C@H]1COCCO1)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C17H19F3N4O3/c1-23(9-14-11-26-5-6-27-14)16(25)15-10-24(22-21-15)8-12-3-2-4-13(7-12)17(18,19)20/h2-4,7,10,14H,5-6,8-9,11H2,1H3/t14-/m0/s1
InChIKeyDDRRSTIGODOALY-AWEZNQCLSA-N
MW384.36 g/mol
LogP1.83
Rot. Bonds5

About N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 25278674) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID25278674
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCN(C[C@H]1COCCO1)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C17H19F3N4O3/c1-23(9-14-11-26-5-6-27-14)16(25)15-10-24(22-21-15)8-12-3-2-4-13(7-12)17(18,19)20/h2-4,7,10,14H,5-6,8-9,11H2,1H3/t14-/m0/s1
InChIKeyDDRRSTIGODOALY-AWEZNQCLSA-N
XLogP1.83
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42160017
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42189413
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CID 138024027
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N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 45173316
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
CID 86287110
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N,1,5-trimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazole-3-carboxamide
CID 172892283
N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 25278674) is N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is CN(C[C@H]1COCCO1)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is DDRRSTIGODOALY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-23(9-14-11-26-5-6-27-14)16(25)15-10-24(22-21-15)8-12-3-2-4-13(7-12)17(18,19)20/h2-4,7,10,14H,5-6,8-9,11H2,1H3/t14-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 384.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 25278674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).