5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole

About 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole

5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole (PubChem CID 98341500) has the molecular formula C25H28F3N3O3S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name	5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
PubChem CID	98341500
Molecular Formula	C25H28F3N3O3S2
Molecular Weight	539.65 g/mol
Exact Mass	539.15
IUPAC Name	5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
SMILES	C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cc(F)c(F)c(F)c2)n3C[C@@H]2CCCO2)C1
InChI	InChI=1S/C25H28F3N3O3S2/c1-16-4-2-8-30(13-16)36(32,33)19-6-7-23-22(12-19)29-25(31(23)14-18-5-3-9-34-18)35-15-17-10-20(26)24(28)21(27)11-17/h6-7,10-12,16,18H,2-5,8-9,13-15H2,1H3/t16-,18+/m1/s1
InChIKey	BLVWJWUNROVCFV-AEFFLSMTSA-N
XLogP	5.35
TPSA	64.43 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole?

The IUPAC name of 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole (CID 98341500) is 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole.

What is the SMILES notation for 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole?

The canonical SMILES for 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole is C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cc(F)c(F)c(F)c2)n3C[C@@H]2CCCO2)C1.

What is the InChIKey of 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole?

The InChIKey is BLVWJWUNROVCFV-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H28F3N3O3S2/c1-16-4-2-8-30(13-16)36(32,33)19-6-7-23-22(12-19)29-25(31(23)14-18-5-3-9-34-18)35-15-17-10-20(26)24(28)21(27)11-17/h6-7,10-12,16,18H,2-5,8-9,13-15H2,1H3/t16-,18+/m1/s1.

What are the key properties of 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole?

5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole has a molecular weight of 539.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 98341500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).