3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

C28H26FN3O3 — CID 20925760

IUPAC3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1c(C(=O)N(Cc2ccc(F)cc2)Cc2cccnc2)oc2ccccc12)C1CCCC1
InChIInChI=1S/C28H26FN3O3/c29-22-13-11-19(12-14-22)17-32(18-20-6-5-15-30-16-20)28(34)26-25(23-9-3-4-10-24(23)35-26)31-27(33)21-7-1-2-8-21/h3-6,9-16,21H,1-2,7-8,17-18H2,(H,31,33)
InChIKeyFZRDMTQRZJXVGT-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.94
Rot. Bonds7

About 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 20925760) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID20925760
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1c(C(=O)N(Cc2ccc(F)cc2)Cc2cccnc2)oc2ccccc12)C1CCCC1
InChIInChI=1S/C28H26FN3O3/c29-22-13-11-19(12-14-22)17-32(18-20-6-5-15-30-16-20)28(34)26-25(23-9-3-4-10-24(23)35-26)31-27(33)21-7-1-2-8-21/h3-6,9-16,21H,1-2,7-8,17-18H2,(H,31,33)
InChIKeyFZRDMTQRZJXVGT-UHFFFAOYSA-N
XLogP5.94
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 20925760) is 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is O=C(Nc1c(C(=O)N(Cc2ccc(F)cc2)Cc2cccnc2)oc2ccccc12)C1CCCC1.
What is the InChIKey of 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is FZRDMTQRZJXVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c29-22-13-11-19(12-14-22)17-32(18-20-6-5-15-30-16-20)28(34)26-25(23-9-3-4-10-24(23)35-26)31-27(33)21-7-1-2-8-21/h3-6,9-16,21H,1-2,7-8,17-18H2,(H,31,33).
What are the key properties of 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 20925760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).