methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate

C18H14F3N5O4 — CID 71791643

IUPACmethyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H14F3N5O4/c1-25(14-6-4-3-5-13(14)17(28)29-2)16(27)15-22-24-26(23-15)11-7-9-12(10-8-11)30-18(19,20)21/h3-10H,1-2H3
InChIKeyMCNZXBLSMCDPBP-UHFFFAOYSA-N
MW421.34 g/mol
LogP2.62
Rot. Bonds5

About methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate

methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate (PubChem CID 71791643) has the molecular formula C18H14F3N5O4 and a molecular weight of 421.34 g/mol. Its IUPAC name is methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate
PubChem CID71791643
Molecular FormulaC18H14F3N5O4
Molecular Weight421.34 g/mol
Exact Mass421.10
IUPAC Namemethyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H14F3N5O4/c1-25(14-6-4-3-5-13(14)17(28)29-2)16(27)15-22-24-26(23-15)11-7-9-12(10-8-11)30-18(19,20)21/h3-10H,1-2H3
InChIKeyMCNZXBLSMCDPBP-UHFFFAOYSA-N
XLogP2.62
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate (CID 71791643) is methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1N(C)C(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate?
The InChIKey is MCNZXBLSMCDPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4/c1-25(14-6-4-3-5-13(14)17(28)29-2)16(27)15-22-24-26(23-15)11-7-9-12(10-8-11)30-18(19,20)21/h3-10H,1-2H3.
What are the key properties of methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate?
methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate has a molecular weight of 421.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 71791643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).