N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide

C27H22ClN3O2 — CID 42318020

About N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide

N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide (PubChem CID 42318020) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide
• PubChem CID: 42318020
• Molecular Formula: C27H22ClN3O2
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.14
• IUPAC Name: N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide
• SMILES: O=C(NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H22ClN3O2/c28-24-13-20(22-14-29-17-30-15-22)11-21-12-23(33-26(21)24)16-31-27(32)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-11,13-15,17,23,25H,12,16H2,(H,31,32)/t23-/m0/s1
• InChIKey: YSIKJBVENTYPBM-QHCPKHFHSA-N
• XLogP: 5.05
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide?

The IUPAC name of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide (CID 42318020) is N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide.

What is the SMILES notation for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide?

The canonical SMILES for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide is O=C(NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide?

The InChIKey is YSIKJBVENTYPBM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c28-24-13-20(22-14-29-17-30-15-22)11-21-12-23(33-26(21)24)16-31-27(32)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-11,13-15,17,23,25H,12,16H2,(H,31,32)/t23-/m0/s1.

What are the key properties of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide?

N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide has a molecular weight of 455.95 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide is sourced from PubChem (CID 42318020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).