4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate

C19H15F3N5O5- — CID 40773636

IUPAC4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate
SMILESCOc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)c(C(=O)[O-])cc1OC
InChIInChI=1S/C19H16F3N5O5/c1-31-14-7-12(18(29)30)13(8-15(14)32-2)23-16(28)9-27-25-17(24-26-27)10-3-5-11(6-4-10)19(20,21)22/h3-8H,9H2,1-2H3,(H,23,28)(H,29,30)/p-1
InChIKeyBFFNYEWFUMGJON-UHFFFAOYSA-M
MW450.35 g/mol
LogP1.38
Rot. Bonds7

About 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate

4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate (PubChem CID 40773636) has the molecular formula C19H15F3N5O5- and a molecular weight of 450.35 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate
PubChem CID40773636
Molecular FormulaC19H15F3N5O5-
Molecular Weight450.35 g/mol
Exact Mass450.10
IUPAC Name4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate
SMILESCOc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)c(C(=O)[O-])cc1OC
InChIInChI=1S/C19H16F3N5O5/c1-31-14-7-12(18(29)30)13(8-15(14)32-2)23-16(28)9-27-25-17(24-26-27)10-3-5-11(6-4-10)19(20,21)22/h3-8H,9H2,1-2H3,(H,23,28)(H,29,30)/p-1
InChIKeyBFFNYEWFUMGJON-UHFFFAOYSA-M
XLogP1.38
TPSA131.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
N-(2,5-dimethoxyphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 1169429
N-(2-methoxy-5-methylphenyl)-2-(5-pyridin-4-yltetrazol-2-yl)acetamide
CID 846173
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
N-(2-methoxy-4-nitrophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7713097
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1373528
N-(4-methoxyphenyl)-2-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzamide
CID 17435793
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164687
methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2745013
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1169430
N-(2,4-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4796992

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate?
The IUPAC name of 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate (CID 40773636) is 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate?
The canonical SMILES for 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate is COc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)c(C(=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate?
The InChIKey is BFFNYEWFUMGJON-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F3N5O5/c1-31-14-7-12(18(29)30)13(8-15(14)32-2)23-16(28)9-27-25-17(24-26-27)10-3-5-11(6-4-10)19(20,21)22/h3-8H,9H2,1-2H3,(H,23,28)(H,29,30)/p-1.
What are the key properties of 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate?
4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate has a molecular weight of 450.35 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40773636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).