[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate

C17H13F2N5O3 — CID 2436905

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
SMILESO=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H13F2N5O3/c18-12-6-7-13(19)14(8-12)20-15(25)10-27-16(26)9-24-22-17(21-23-24)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,25)
InChIKeyKRFYLOJYRTWCHZ-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.80
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate (PubChem CID 2436905) has the molecular formula C17H13F2N5O3 and a molecular weight of 373.32 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
PubChem CID2436905
Molecular FormulaC17H13F2N5O3
Molecular Weight373.32 g/mol
Exact Mass373.10
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
SMILESO=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H13F2N5O3/c18-12-6-7-13(19)14(8-12)20-15(25)10-27-16(26)9-24-22-17(21-23-24)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,25)
InChIKeyKRFYLOJYRTWCHZ-UHFFFAOYSA-N
XLogP1.80
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Butyl 2-oxo-2-((3-(2H-tetrazol-5-yl)phenyl)amino)acetate
CID 5380
[2-(2-Bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
CID 2422584
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
CID 2998726
Ethyl 2-[5-[2-(4-fluoroanilino)phenyl]tetrazol-2-yl]acetate
CID 135372168
2-[5-[2-[4-(Trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl carbamate
CID 135373070
Ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate
CID 142468238
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 7278076
N-(2-Morpholin-4-yl-phenyl)-2-(5-phenyl-tetrazol-2-yl)-acetamide
CID 646319
N-(2-methylphenyl)-2-[5-[4-(4-morpholinyl)phenyl]-2-tetrazolyl]acetamide
CID 652930
2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 7634191
N-(2-Fluoro-phenyl)-2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-acetamide
CID 579008
N-(4-fluorophenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 709177

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate (CID 2436905) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate is O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?
The InChIKey is KRFYLOJYRTWCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3/c18-12-6-7-13(19)14(8-12)20-15(25)10-27-16(26)9-24-22-17(21-23-24)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,25).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate has a molecular weight of 373.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate is sourced from PubChem (CID 2436905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).