1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)

C26H40F6N4O5S — CID 155852781

About 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)

1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852781) has the molecular formula C26H40F6N4O5S and a molecular weight of 634.68 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852781
• Molecular Formula: C26H40F6N4O5S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.26
• IUPAC Name: 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)CN1CCC2(CCCN(Cc3cccs3)C2CNC(=O)N(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H38N4OS.2C2HF3O2/c1-18(2)16-25-12-9-22(10-13-25)8-6-11-26(17-19-7-5-14-28-19)20(22)15-23-21(27)24(3)4;2*3-2(4,5)1(6)7/h5,7,14,18,20H,6,8-13,15-17H2,1-4H3,(H,23,27);2*(H,6,7)
• InChIKey: QNCRQZKMVVKKMF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 155852781) is 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CCC2(CCCN(Cc3cccs3)C2CNC(=O)N(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QNCRQZKMVVKKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4OS.2C2HF3O2/c1-18(2)16-25-12-9-22(10-13-25)8-6-11-26(17-19-7-5-14-28-19)20(22)15-23-21(27)24(3)4;2*3-2(4,5)1(6)7/h5,7,14,18,20H,6,8-13,15-17H2,1-4H3,(H,23,27);2*(H,6,7).

What are the key properties of 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)?

1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 634.68 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).