fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate

C27H31FN2O4 — CID 143859308

IUPACfluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)OF)cc2)C(C)C)oc2ccc(C3CC3)cc12
InChIInChI=1S/C27H31FN2O4/c1-16(2)25(26-17(3)22-15-20(18-5-6-18)9-12-23(22)33-26)29-21-10-7-19(8-11-21)27(32)30(4)14-13-24(31)34-28/h7-12,15-16,18,25,29H,5-6,13-14H2,1-4H3
InChIKeyQLUPZFQPYPZRLV-UHFFFAOYSA-N
MW466.55 g/mol
LogP6.32
Rot. Bonds9

About fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate

fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 143859308) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Namefluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
PubChem CID143859308
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Namefluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)OF)cc2)C(C)C)oc2ccc(C3CC3)cc12
InChIInChI=1S/C27H31FN2O4/c1-16(2)25(26-17(3)22-15-20(18-5-6-18)9-12-23(22)33-26)29-21-10-7-19(8-11-21)27(32)30(4)14-13-24(31)34-28/h7-12,15-16,18,25,29H,5-6,13-14H2,1-4H3
InChIKeyQLUPZFQPYPZRLV-UHFFFAOYSA-N
XLogP6.32
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate?
The IUPAC name of fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate (CID 143859308) is fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate is Cc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)OF)cc2)C(C)C)oc2ccc(C3CC3)cc12.
What is the InChIKey of fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate?
The InChIKey is QLUPZFQPYPZRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-16(2)25(26-17(3)22-15-20(18-5-6-18)9-12-23(22)33-26)29-21-10-7-19(8-11-21)27(32)30(4)14-13-24(31)34-28/h7-12,15-16,18,25,29H,5-6,13-14H2,1-4H3.
What are the key properties of fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate?
fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 466.55 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[[4-[[1-(5-cyclopropyl-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 143859308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).