(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide

C29H25F3N2O5S — CID 122685865

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide (PubChem CID 122685865) has the molecular formula C29H25F3N2O5S and a molecular weight of 570.59 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide
• PubChem CID: 122685865
• Molecular Formula: C29H25F3N2O5S
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.14
• IUPAC Name: (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide
• SMILES: O=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CC=CCN1S(=O)(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C29H25F3N2O5S/c30-29(31,32)23-13-11-20(12-14-23)19-38-24-8-5-6-21(16-24)18-33-28(35)25-9-3-4-15-34(25)40(36,37)27-17-22-7-1-2-10-26(22)39-27/h1-8,10-14,16-17,25H,9,15,18-19H2,(H,33,35)/t25-/m0/s1
• InChIKey: WQFWPNMGASOSLW-VWLOTQADSA-N
• XLogP: 5.67
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide?

The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide (CID 122685865) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide.

What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide?

The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide is O=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CC=CCN1S(=O)(=O)c1cc2ccccc2o1.

What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide?

The InChIKey is WQFWPNMGASOSLW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c30-29(31,32)23-13-11-20(12-14-23)19-38-24-8-5-6-21(16-24)18-33-28(35)25-9-3-4-15-34(25)40(36,37)27-17-22-7-1-2-10-26(22)39-27/h1-8,10-14,16-17,25H,9,15,18-19H2,(H,33,35)/t25-/m0/s1.

What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide?

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide has a molecular weight of 570.59 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-2-carboxamide is sourced from PubChem (CID 122685865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).