6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C28H27F2N3O4 — CID 122503577

IUPAC6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC[C@H](F)CO)c1
InChIInChI=1S/C28H27F2N3O4/c1-3-32-23-13-24-22(25(28(36)31-2)26(37-24)16-7-9-19(29)10-8-16)12-21(23)17-5-4-6-18(11-17)27(35)33-14-20(30)15-34/h4-13,20,32,34H,3,14-15H2,1-2H3,(H,31,36)(H,33,35)/t20-/m0/s1
InChIKeyIYGZVKNLPUOHMG-FQEVSTJZSA-N
MW507.54 g/mol
LogP4.76
Rot. Bonds9

About 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 122503577) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID122503577
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC[C@H](F)CO)c1
InChIInChI=1S/C28H27F2N3O4/c1-3-32-23-13-24-22(25(28(36)31-2)26(37-24)16-7-9-19(29)10-8-16)12-21(23)17-5-4-6-18(11-17)27(35)33-14-20(30)15-34/h4-13,20,32,34H,3,14-15H2,1-2H3,(H,31,36)(H,33,35)/t20-/m0/s1
InChIKeyIYGZVKNLPUOHMG-FQEVSTJZSA-N
XLogP4.76
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 122503577) is 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC[C@H](F)CO)c1.
What is the InChIKey of 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is IYGZVKNLPUOHMG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-3-32-23-13-24-22(25(28(36)31-2)26(37-24)16-7-9-19(29)10-8-16)12-21(23)17-5-4-6-18(11-17)27(35)33-14-20(30)15-34/h4-13,20,32,34H,3,14-15H2,1-2H3,(H,31,36)(H,33,35)/t20-/m0/s1.
What are the key properties of 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-5-[3-[[(2S)-2-fluoro-3-hydroxypropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122503577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).