methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate

C14H13F4N5O3 — CID 166397581

IUPACmethyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate
SMILESCOC(=O)N(C)NC(=O)c1cn(Cc2ccc(F)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H13F4N5O3/c1-22(13(25)26-2)20-12(24)11-7-23(21-19-11)6-8-3-4-10(15)9(5-8)14(16,17)18/h3-5,7H,6H2,1-2H3,(H,20,24)
InChIKeyUFRRNYKSAMBOQZ-UHFFFAOYSA-N
MW375.28 g/mol
LogP1.83
Rot. Bonds3

About methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate

methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate (PubChem CID 166397581) has the molecular formula C14H13F4N5O3 and a molecular weight of 375.28 g/mol. Its IUPAC name is methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate
PubChem CID166397581
Molecular FormulaC14H13F4N5O3
Molecular Weight375.28 g/mol
Exact Mass375.10
IUPAC Namemethyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate
SMILESCOC(=O)N(C)NC(=O)c1cn(Cc2ccc(F)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H13F4N5O3/c1-22(13(25)26-2)20-12(24)11-7-23(21-19-11)6-8-3-4-10(15)9(5-8)14(16,17)18/h3-5,7H,6H2,1-2H3,(H,20,24)
InChIKeyUFRRNYKSAMBOQZ-UHFFFAOYSA-N
XLogP1.83
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate?
The IUPAC name of methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate (CID 166397581) is methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate?
The canonical SMILES for methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate is COC(=O)N(C)NC(=O)c1cn(Cc2ccc(F)c(C(F)(F)F)c2)nn1.
What is the InChIKey of methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate?
The InChIKey is UFRRNYKSAMBOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N5O3/c1-22(13(25)26-2)20-12(24)11-7-23(21-19-11)6-8-3-4-10(15)9(5-8)14(16,17)18/h3-5,7H,6H2,1-2H3,(H,20,24).
What are the key properties of methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate?
methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate has a molecular weight of 375.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]-N-methylcarbamate is sourced from PubChem (CID 166397581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).