1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C27H38ClF3N4O4S — CID 159551341

About 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 159551341) has the molecular formula C27H38ClF3N4O4S and a molecular weight of 607.14 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 159551341
• Molecular Formula: C27H38ClF3N4O4S
• Molecular Weight: 607.14 g/mol
• Exact Mass: 606.23
• IUPAC Name: 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(OC(=O)N1CCC2(CC1)CN(Cc1c(Cl)cccc1N1CCC3(CC1)CCN(S(C)(=O)=O)C3)C2)C(F)(F)F
• InChI: InChI=1S/C27H38ClF3N4O4S/c1-20(27(29,30)31)39-24(36)34-13-8-26(9-14-34)17-32(18-26)16-21-22(28)4-3-5-23(21)33-11-6-25(7-12-33)10-15-35(19-25)40(2,37)38/h3-5,20H,6-19H2,1-2H3
• InChIKey: MZMZGDPOENPUGD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 73.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.14
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 159551341) is 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(OC(=O)N1CCC2(CC1)CN(Cc1c(Cl)cccc1N1CCC3(CC1)CCN(S(C)(=O)=O)C3)C2)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is MZMZGDPOENPUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClF3N4O4S/c1-20(27(29,30)31)39-24(36)34-13-8-26(9-14-34)17-32(18-26)16-21-22(28)4-3-5-23(21)33-11-6-25(7-12-33)10-15-35(19-25)40(2,37)38/h3-5,20H,6-19H2,1-2H3.

What are the key properties of 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 607.14 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 159551341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).