[[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate

C31H34F3N4O3S- — CID 174679783

About [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate

[[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 174679783) has the molecular formula C31H34F3N4O3S- and a molecular weight of 599.70 g/mol. Its IUPAC name is [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

• Compound Name: [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate
• PubChem CID: 174679783
• Molecular Formula: C31H34F3N4O3S-
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.23
• IUPAC Name: [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate
• SMILES: Cc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)C(NC(c3ccccc3C(F)(F)F)S(=O)[O-])CC4)CC2)cc(C)n1
• InChI: InChI=1S/C31H35F3N4O3S/c1-19-16-24(17-20(2)35-19)38-14-12-23(13-15-38)37(3)30(39)22-9-8-21-10-11-28(26(21)18-22)36-29(42(40)41)25-6-4-5-7-27(25)31(32,33)34/h4-9,16-18,23,28-29,36H,10-15H2,1-3H3,(H,40,41)/p-1
• InChIKey: ZCYSTYKBMLSUMD-UHFFFAOYSA-M
• XLogP: 5.61
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?

The IUPAC name of [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate (CID 174679783) is [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate.

What is the SMILES notation for [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?

The canonical SMILES for [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate is Cc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)C(NC(c3ccccc3C(F)(F)F)S(=O)[O-])CC4)CC2)cc(C)n1.

What is the InChIKey of [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?

The InChIKey is ZCYSTYKBMLSUMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35F3N4O3S/c1-19-16-24(17-20(2)35-19)38-14-12-23(13-15-38)37(3)30(39)22-9-8-21-10-11-28(26(21)18-22)36-29(42(40)41)25-6-4-5-7-27(25)31(32,33)34/h4-9,16-18,23,28-29,36H,10-15H2,1-3H3,(H,40,41)/p-1.

What are the key properties of [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?

[[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 599.70 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 174679783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).