2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide

C28H28F2N2O2 — CID 67474788

IUPAC2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccc(F)cc1)[C@@H]1CCN(CCc2cc(F)c3c(c2)CCO3)C1
InChIInChI=1S/C28H28F2N2O2/c29-24-8-6-22(7-9-24)28(27(31)33,21-4-2-1-3-5-21)23-11-14-32(18-23)13-10-19-16-20-12-15-34-26(20)25(30)17-19/h1-9,16-17,23H,10-15,18H2,(H2,31,33)/t23-,28?/m1/s1
InChIKeyWPQHSSWWRIDZGO-YFIOFSHDSA-N
MW462.54 g/mol
LogP4.24
Rot. Bonds7

About 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide

2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 67474788) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide
PubChem CID67474788
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccc(F)cc1)[C@@H]1CCN(CCc2cc(F)c3c(c2)CCO3)C1
InChIInChI=1S/C28H28F2N2O2/c29-24-8-6-22(7-9-24)28(27(31)33,21-4-2-1-3-5-21)23-11-14-32(18-23)13-10-19-16-20-12-15-34-26(20)25(30)17-19/h1-9,16-17,23H,10-15,18H2,(H2,31,33)/t23-,28?/m1/s1
InChIKeyWPQHSSWWRIDZGO-YFIOFSHDSA-N
XLogP4.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide (CID 67474788) is 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide is NC(=O)C(c1ccccc1)(c1ccc(F)cc1)[C@@H]1CCN(CCc2cc(F)c3c(c2)CCO3)C1.
What is the InChIKey of 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is WPQHSSWWRIDZGO-YFIOFSHDSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c29-24-8-6-22(7-9-24)28(27(31)33,21-4-2-1-3-5-21)23-11-14-32(18-23)13-10-19-16-20-12-15-34-26(20)25(30)17-19/h1-9,16-17,23H,10-15,18H2,(H2,31,33)/t23-,28?/m1/s1.
What are the key properties of 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide?
2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 462.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 67474788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).