(2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide

C23H23F3N2O4 — CID 45166182

IUPAC(2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C23H23F3N2O4/c1-14(29)28-9-3-6-20(28)22(30)27-13-19-12-17-10-16(7-8-21(17)31-19)15-4-2-5-18(11-15)32-23(24,25)26/h2,4-5,7-8,10-11,19-20H,3,6,9,12-13H2,1H3,(H,27,30)/t19?,20-/m0/s1
InChIKeyOCNRSMIPKHIBCQ-ANYOKISRSA-N
MW448.44 g/mol
LogP3.68
Rot. Bonds5

About (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 45166182) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID45166182
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name(2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C23H23F3N2O4/c1-14(29)28-9-3-6-20(28)22(30)27-13-19-12-17-10-16(7-8-21(17)31-19)15-4-2-5-18(11-15)32-23(24,25)26/h2,4-5,7-8,10-11,19-20H,3,6,9,12-13H2,1H3,(H,27,30)/t19?,20-/m0/s1
InChIKeyOCNRSMIPKHIBCQ-ANYOKISRSA-N
XLogP3.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide (CID 45166182) is (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1.
What is the InChIKey of (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OCNRSMIPKHIBCQ-ANYOKISRSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-14(29)28-9-3-6-20(28)22(30)27-13-19-12-17-10-16(7-8-21(17)31-19)15-4-2-5-18(11-15)32-23(24,25)26/h2,4-5,7-8,10-11,19-20H,3,6,9,12-13H2,1H3,(H,27,30)/t19?,20-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 448.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45166182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).