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

C25H28F3N3O2S2 — CID 92819610

IUPAC1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc(F)c(F)c2F)n3C2CCCC2)C1
InChIInChI=1S/C25H28F3N3O2S2/c1-16-5-4-12-30(14-16)35(32,33)19-9-11-22-21(13-19)29-25(31(22)18-6-2-3-7-18)34-15-17-8-10-20(26)24(28)23(17)27/h8-11,13,16,18H,2-7,12,14-15H2,1H3/t16-/m1/s1
InChIKeyZLWNWCMJUVJXGN-MRXNPFEDSA-N
MW523.65 g/mol
LogP6.28
Rot. Bonds6

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

1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole (PubChem CID 92819610) has the molecular formula C25H28F3N3O2S2 and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
PubChem CID92819610
Molecular FormulaC25H28F3N3O2S2
Molecular Weight523.65 g/mol
Exact Mass523.16
IUPAC Name1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc(F)c(F)c2F)n3C2CCCC2)C1
InChIInChI=1S/C25H28F3N3O2S2/c1-16-5-4-12-30(14-16)35(32,33)19-9-11-22-21(13-19)29-25(31(22)18-6-2-3-7-18)34-15-17-8-10-20(26)24(28)23(17)27/h8-11,13,16,18H,2-7,12,14-15H2,1H3/t16-/m1/s1
InChIKeyZLWNWCMJUVJXGN-MRXNPFEDSA-N
XLogP6.28
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole (CID 92819610) is 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole is C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc(F)c(F)c2F)n3C2CCCC2)C1.
What is the InChIKey of 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole?
The InChIKey is ZLWNWCMJUVJXGN-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28F3N3O2S2/c1-16-5-4-12-30(14-16)35(32,33)19-9-11-22-21(13-19)29-25(31(22)18-6-2-3-7-18)34-15-17-8-10-20(26)24(28)23(17)27/h8-11,13,16,18H,2-7,12,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole?
1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole has a molecular weight of 523.65 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 92819610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).