2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

C18H16F3N5O3 — CID 112842896

IUPAC2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESO=C(Cn1nnn(-c2ccccc2)c1=O)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)12-29-15-8-4-5-13(9-15)10-22-16(27)11-25-17(28)26(24-23-25)14-6-2-1-3-7-14/h1-9H,10-12H2,(H,22,27)
InChIKeyWVXCGJUVICBSFF-UHFFFAOYSA-N
MW407.35 g/mol
LogP1.69
Rot. Bonds7

About 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (PubChem CID 112842896) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
PubChem CID112842896
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESO=C(Cn1nnn(-c2ccccc2)c1=O)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)12-29-15-8-4-5-13(9-15)10-22-16(27)11-25-17(28)26(24-23-25)14-6-2-1-3-7-14/h1-9H,10-12H2,(H,22,27)
InChIKeyWVXCGJUVICBSFF-UHFFFAOYSA-N
XLogP1.69
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclopropylmethylamino)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 119712587
1-[2-oxo-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907704
2-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 146103962
6-oxo-1-(2-phenoxyethyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridazine-3-carboxamide
CID 55712129
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 87019705
N-[1-oxo-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 55712296
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate
CID 24519768
2-(2-oxopyrrolidin-1-yl)-N-[(3-phenylmethoxyphenyl)methyl]acetamide
CID 129367971
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 51115677
1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048038

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (CID 112842896) is 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is O=C(Cn1nnn(-c2ccccc2)c1=O)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The InChIKey is WVXCGJUVICBSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c19-18(20,21)12-29-15-8-4-5-13(9-15)10-22-16(27)11-25-17(28)26(24-23-25)14-6-2-1-3-7-14/h1-9H,10-12H2,(H,22,27).
What are the key properties of 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide has a molecular weight of 407.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 112842896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).