N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide

C13H14F3N5O4 — CID 71791629

IUPACN-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
SMILESCOC(CNC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1)OC
InChIInChI=1S/C13H14F3N5O4/c1-23-10(24-2)7-17-12(22)11-18-20-21(19-11)8-3-5-9(6-4-8)25-13(14,15)16/h3-6,10H,7H2,1-2H3,(H,17,22)
InChIKeyKYDDFMCBVHPIKN-UHFFFAOYSA-N
MW361.28 g/mol
LogP0.91
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide

N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide (PubChem CID 71791629) has the molecular formula C13H14F3N5O4 and a molecular weight of 361.28 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
PubChem CID71791629
Molecular FormulaC13H14F3N5O4
Molecular Weight361.28 g/mol
Exact Mass361.10
IUPAC NameN-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
SMILESCOC(CNC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1)OC
InChIInChI=1S/C13H14F3N5O4/c1-23-10(24-2)7-17-12(22)11-18-20-21(19-11)8-3-5-9(6-4-8)25-13(14,15)16/h3-6,10H,7H2,1-2H3,(H,17,22)
InChIKeyKYDDFMCBVHPIKN-UHFFFAOYSA-N
XLogP0.91
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxypropyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
CID 71791626
methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate
CID 71791643
N-[2-(1H-indol-3-yl)ethyl]-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
CID 71791639
2-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]tetrazole-5-carboxamide
CID 71792227
pyrrolidin-1-yl-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methanone
CID 71791619
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methanone
CID 71791623
N-(2-aminopropyl)-4-(trifluoromethoxy)benzamide
CID 116629079
2-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)tetrazole-5-carboxamide
CID 71791392
2-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]tetrazole-5-carboxamide
CID 71791497
N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide
CID 71499321
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide (CID 71791629) is N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide is COC(CNC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide?
The InChIKey is KYDDFMCBVHPIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O4/c1-23-10(24-2)7-17-12(22)11-18-20-21(19-11)8-3-5-9(6-4-8)25-13(14,15)16/h3-6,10H,7H2,1-2H3,(H,17,22).
What are the key properties of N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide?
N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide has a molecular weight of 361.28 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 71791629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).