N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

C20H18F3N5O3 — CID 16596840

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)15-3-1-2-14(11-15)19-25-27-28(26-19)12-18(29)24-7-6-13-4-5-16-17(10-13)31-9-8-30-16/h1-5,10-11H,6-9,12H2,(H,24,29)
InChIKeyRTZGSRHCDAQMBC-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.49
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 16596840) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
PubChem CID16596840
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)15-3-1-2-14(11-15)19-25-27-28(26-19)12-18(29)24-7-6-13-4-5-16-17(10-13)31-9-8-30-16/h1-5,10-11H,6-9,12H2,(H,24,29)
InChIKeyRTZGSRHCDAQMBC-UHFFFAOYSA-N
XLogP2.49
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 16596840) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The InChIKey is RTZGSRHCDAQMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)15-3-1-2-14(11-15)19-25-27-28(26-19)12-18(29)24-7-6-13-4-5-16-17(10-13)31-9-8-30-16/h1-5,10-11H,6-9,12H2,(H,24,29).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 433.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 16596840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).