2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C28H30N2O2 — CID 25150921

IUPAC2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILES[2H]c1c([2H])c(C([2H])([2H])CN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c([2H])c2c1OC([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1/i11D,12D,13D2,15D2,18D2,19D
InChIKeyHXGBXQDTNZMWGS-BKABGCRVSA-N
MW435.61 g/mol
LogP3.96
Rot. Bonds7

About 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 25150921) has the molecular formula C28H30N2O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID25150921
Molecular FormulaC28H30N2O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILES[2H]c1c([2H])c(C([2H])([2H])CN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c([2H])c2c1OC([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1/i11D,12D,13D2,15D2,18D2,19D
InChIKeyHXGBXQDTNZMWGS-BKABGCRVSA-N
XLogP3.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 25150921) is 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is [2H]c1c([2H])c(C([2H])([2H])CN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c([2H])c2c1OC([2H])([2H])C2([2H])[2H].
What is the InChIKey of 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is HXGBXQDTNZMWGS-BKABGCRVSA-N. The full InChI is InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1/i11D,12D,13D2,15D2,18D2,19D.
What are the key properties of 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 435.61 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2,2-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 25150921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).