8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C31H38F3N5O5S — CID 149339522

About 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 149339522) has the molecular formula C31H38F3N5O5S and a molecular weight of 649.74 g/mol. Its IUPAC name is 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 149339522
• Molecular Formula: C31H38F3N5O5S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.25
• IUPAC Name: 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(CCC(=O)N2CCN(C)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C31H38F3N5O5S/c1-22-20-23(7-9-27(40)38-17-15-37(2)16-18-38)6-8-24(22)10-19-45(42,43)39-13-11-30(12-14-39)29(41)35-28(36-30)25-4-3-5-26(21-25)44-31(32,33)34/h3-6,8,20-21H,7,9-19H2,1-2H3,(H,35,36,41)
• InChIKey: YDXDYUKWJJJTIE-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 149339522) is 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(CCC(=O)N2CCN(C)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is YDXDYUKWJJJTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O5S/c1-22-20-23(7-9-27(40)38-17-15-37(2)16-18-38)6-8-24(22)10-19-45(42,43)39-13-11-30(12-14-39)29(41)35-28(36-30)25-4-3-5-26(21-25)44-31(32,33)34/h3-6,8,20-21H,7,9-19H2,1-2H3,(H,35,36,41).

What are the key properties of 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 649.74 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 149339522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).