5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C30H22FN5O2 — CID 59275712

IUPAC5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4nnn(Cc5ccccc5)n4)c3)cc12
InChIInChI=1S/C30H22FN5O2/c1-32-30(37)27-25-17-22(12-15-26(25)38-28(27)20-10-13-24(31)14-11-20)21-8-5-9-23(16-21)29-33-35-36(34-29)18-19-6-3-2-4-7-19/h2-17H,18H2,1H3,(H,32,37)
InChIKeyJOGOMZKNFYZNNO-UHFFFAOYSA-N
MW503.54 g/mol
LogP5.97
Rot. Bonds6

About 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275712) has the molecular formula C30H22FN5O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275712
Molecular FormulaC30H22FN5O2
Molecular Weight503.54 g/mol
Exact Mass503.18
IUPAC Name5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4nnn(Cc5ccccc5)n4)c3)cc12
InChIInChI=1S/C30H22FN5O2/c1-32-30(37)27-25-17-22(12-15-26(25)38-28(27)20-10-13-24(31)14-11-20)21-8-5-9-23(16-21)29-33-35-36(34-29)18-19-6-3-2-4-7-19/h2-17H,18H2,1H3,(H,32,37)
InChIKeyJOGOMZKNFYZNNO-UHFFFAOYSA-N
XLogP5.97
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275712) is 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4nnn(Cc5ccccc5)n4)c3)cc12.
What is the InChIKey of 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is JOGOMZKNFYZNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O2/c1-32-30(37)27-25-17-22(12-15-26(25)38-28(27)20-10-13-24(31)14-11-20)21-8-5-9-23(16-21)29-33-35-36(34-29)18-19-6-3-2-4-7-19/h2-17H,18H2,1H3,(H,32,37).
What are the key properties of 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-benzyltetrazol-5-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).