N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide

C16H11F2N5O3 — CID 18565724

IUPACN-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11F2N5O3/c17-11-3-2-10(6-12(11)18)23-15(20-21-22-23)7-19-16(24)9-1-4-13-14(5-9)26-8-25-13/h1-6H,7-8H2,(H,19,24)
InChIKeyRPXLDNJDZAEEFJ-UHFFFAOYSA-N
MW359.29 g/mol
LogP1.60
Rot. Bonds4

About N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 18565724) has the molecular formula C16H11F2N5O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID18565724
Molecular FormulaC16H11F2N5O3
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC NameN-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11F2N5O3/c17-11-3-2-10(6-12(11)18)23-15(20-21-22-23)7-19-16(24)9-1-4-13-14(5-9)26-8-25-13/h1-6H,7-8H2,(H,19,24)
InChIKeyRPXLDNJDZAEEFJ-UHFFFAOYSA-N
XLogP1.60
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 18565724) is N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RPXLDNJDZAEEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O3/c17-11-3-2-10(6-12(11)18)23-15(20-21-22-23)7-19-16(24)9-1-4-13-14(5-9)26-8-25-13/h1-6H,7-8H2,(H,19,24).
What are the key properties of N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 359.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18565724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).