dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

C19H16FN5O5 — CID 7713251

IUPACdimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc(C(=O)OC)c1
InChIInChI=1S/C19H16FN5O5/c1-29-18(27)12-7-13(19(28)30-2)9-15(8-12)21-16(26)10-25-23-17(22-24-25)11-3-5-14(20)6-4-11/h3-9H,10H2,1-2H3,(H,21,26)
InChIKeyHNVRWUZYTDUPMU-UHFFFAOYSA-N
MW413.37 g/mol
LogP1.69
Rot. Bonds6

About dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 7713251) has the molecular formula C19H16FN5O5 and a molecular weight of 413.37 g/mol. Its IUPAC name is dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID7713251
Molecular FormulaC19H16FN5O5
Molecular Weight413.37 g/mol
Exact Mass413.11
IUPAC Namedimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc(C(=O)OC)c1
InChIInChI=1S/C19H16FN5O5/c1-29-18(27)12-7-13(19(28)30-2)9-15(8-12)21-16(26)10-25-23-17(22-24-25)11-3-5-14(20)6-4-11/h3-9H,10H2,1-2H3,(H,21,26)
InChIKeyHNVRWUZYTDUPMU-UHFFFAOYSA-N
XLogP1.69
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-phenylacetamide
CID 860418
methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate
CID 859178
N-(2,3-dihydro-1H-inden-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 1454628
N-(3,5-dimethoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508187
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7713296
N-(2,6-dibromo-4-methylphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 16517367
N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
N-(4-fluorophenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1166105
N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7995467
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide
CID 7465882
N-[4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
CID 1440057
ethyl 4-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]benzoate
CID 1266768

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 7713251) is dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is HNVRWUZYTDUPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O5/c1-29-18(27)12-7-13(19(28)30-2)9-15(8-12)21-16(26)10-25-23-17(22-24-25)11-3-5-14(20)6-4-11/h3-9H,10H2,1-2H3,(H,21,26).
What are the key properties of dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 413.37 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7713251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).