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

C27H24FN5O2 — CID 59275726

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4nnn(CC(C)C)n4)c3)cc12
InChIInChI=1S/C27H24FN5O2/c1-16(2)15-33-31-26(30-32-33)20-6-4-5-18(13-20)19-9-12-23-22(14-19)24(27(34)29-3)25(35-23)17-7-10-21(28)11-8-17/h4-14,16H,15H2,1-3H3,(H,29,34)
InChIKeyGKRMWUNHHGQVEW-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.57
Rot. Bonds6

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

2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 59275726) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID59275726
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4nnn(CC(C)C)n4)c3)cc12
InChIInChI=1S/C27H24FN5O2/c1-16(2)15-33-31-26(30-32-33)20-6-4-5-18(13-20)19-9-12-23-22(14-19)24(27(34)29-3)25(35-23)17-7-10-21(28)11-8-17/h4-14,16H,15H2,1-3H3,(H,29,34)
InChIKeyGKRMWUNHHGQVEW-UHFFFAOYSA-N
XLogP5.57
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide (CID 59275726) is 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4nnn(CC(C)C)n4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is GKRMWUNHHGQVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-16(2)15-33-31-26(30-32-33)20-6-4-5-18(13-20)19-9-12-23-22(14-19)24(27(34)29-3)25(35-23)17-7-10-21(28)11-8-17/h4-14,16H,15H2,1-3H3,(H,29,34).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylpropyl)tetrazol-5-yl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).