N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide

C28H32F3N5O4S — CID 176946033

About N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide

N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide (PubChem CID 176946033) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
• PubChem CID: 176946033
• Molecular Formula: C28H32F3N5O4S
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.21
• IUPAC Name: N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc(C(=O)NC2CCN(C)CC2C)c2ncn(CC(F)(F)F)c2c1
• InChI: InChI=1S/C28H32F3N5O4S/c1-18-15-35(2)11-9-22(18)34-27(37)21-12-19(13-24-26(21)33-17-36(24)16-28(29,30)31)6-5-10-32-23-8-7-20(41(4,38)39)14-25(23)40-3/h7-8,12-14,17-18,22,32H,9-11,15-16H2,1-4H3,(H,34,37)
• InChIKey: OYWCPDOFHNUDFY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?

The IUPAC name of N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide (CID 176946033) is N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide.

What is the SMILES notation for N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?

The canonical SMILES for N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc(C(=O)NC2CCN(C)CC2C)c2ncn(CC(F)(F)F)c2c1.

What is the InChIKey of N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?

The InChIKey is OYWCPDOFHNUDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-18-15-35(2)11-9-22(18)34-27(37)21-12-19(13-24-26(21)33-17-36(24)16-28(29,30)31)6-5-10-32-23-8-7-20(41(4,38)39)14-25(23)40-3/h7-8,12-14,17-18,22,32H,9-11,15-16H2,1-4H3,(H,34,37).

What are the key properties of N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?

N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide is sourced from PubChem (CID 176946033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).