2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine

C27H35F3N2O2S — CID 163664559

About 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine

2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine (PubChem CID 163664559) has the molecular formula C27H35F3N2O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine
• PubChem CID: 163664559
• Molecular Formula: C27H35F3N2O2S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.24
• IUPAC Name: 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine
• SMILES: CNCC(C)S(=O)(=O)[C@@H](C)C1Cc2ccc(Cc3cc(CN4CCC4)cc(C(F)(F)F)c3)cc2C1
• InChI: InChI=1S/C27H35F3N2O2S/c1-18(16-31-3)35(33,34)19(2)24-14-23-6-5-20(11-25(23)15-24)9-21-10-22(17-32-7-4-8-32)13-26(12-21)27(28,29)30/h5-6,10-13,18-19,24,31H,4,7-9,14-17H2,1-3H3/t18?,19-,24?/m0/s1
• InChIKey: IXGXYJLKPPLOBK-SZTYLXMGSA-N
• XLogP: 4.63
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine?

The IUPAC name of 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine (CID 163664559) is 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine.

What is the SMILES notation for 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine?

The canonical SMILES for 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine is CNCC(C)S(=O)(=O)[C@@H](C)C1Cc2ccc(Cc3cc(CN4CCC4)cc(C(F)(F)F)c3)cc2C1.

What is the InChIKey of 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine?

The InChIKey is IXGXYJLKPPLOBK-SZTYLXMGSA-N. The full InChI is InChI=1S/C27H35F3N2O2S/c1-18(16-31-3)35(33,34)19(2)24-14-23-6-5-20(11-25(23)15-24)9-21-10-22(17-32-7-4-8-32)13-26(12-21)27(28,29)30/h5-6,10-13,18-19,24,31H,4,7-9,14-17H2,1-3H3/t18?,19-,24?/m0/s1.

What are the key properties of 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine?

2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine has a molecular weight of 508.65 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine is sourced from PubChem (CID 163664559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).