[[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate

C30H32F3N4O3S- — CID 175280085

About [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate

[[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 175280085) has the molecular formula C30H32F3N4O3S- and a molecular weight of 585.67 g/mol. Its IUPAC name is [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

• Compound Name: [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate
• PubChem CID: 175280085
• Molecular Formula: C30H32F3N4O3S-
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.22
• IUPAC Name: [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate
• SMILES: O=C(NCCC1CCN(c2ccncc2)CC1)c1ccc2c(c1)C(NC(c1ccccc1C(F)(F)F)S(=O)[O-])CC2
• InChI: InChI=1S/C30H33F3N4O3S/c31-30(32,33)26-4-2-1-3-24(26)29(41(39)40)36-27-8-7-21-5-6-22(19-25(21)27)28(38)35-16-9-20-12-17-37(18-13-20)23-10-14-34-15-11-23/h1-6,10-11,14-15,19-20,27,29,36H,7-9,12-13,16-18H2,(H,35,38)(H,39,40)/p-1
• InChIKey: CLJXOJSEHFFUEI-UHFFFAOYSA-M
• XLogP: 5.29
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?

The IUPAC name of [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate (CID 175280085) is [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate.

What is the SMILES notation for [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?

The canonical SMILES for [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate is O=C(NCCC1CCN(c2ccncc2)CC1)c1ccc2c(c1)C(NC(c1ccccc1C(F)(F)F)S(=O)[O-])CC2.

What is the InChIKey of [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?

The InChIKey is CLJXOJSEHFFUEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33F3N4O3S/c31-30(32,33)26-4-2-1-3-24(26)29(41(39)40)36-27-8-7-21-5-6-22(19-25(21)27)28(38)35-16-9-20-12-17-37(18-13-20)23-10-14-34-15-11-23/h1-6,10-11,14-15,19-20,27,29,36H,7-9,12-13,16-18H2,(H,35,38)(H,39,40)/p-1.

What are the key properties of [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?

[[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 585.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 175280085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).