8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C31H38F3N5O4S — CID 66815985

IUPAC8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C31H38F3N5O4S/c1-21(2)37-14-16-38(17-15-37)28(40)25-8-7-23(22(3)19-25)9-18-44(42,43)39-12-10-30(11-13-39)29(41)35-27(36-30)24-5-4-6-26(20-24)31(32,33)34/h4-8,19-21H,9-18H2,1-3H3,(H,35,36,41)
InChIKeyIGKPVGRIZPNVLT-UHFFFAOYSA-N
MW633.74 g/mol
LogP3.46
Rot. Bonds7

About 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815985) has the molecular formula C31H38F3N5O4S and a molecular weight of 633.74 g/mol. Its IUPAC name is 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815985
Molecular FormulaC31H38F3N5O4S
Molecular Weight633.74 g/mol
Exact Mass633.26
IUPAC Name8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C31H38F3N5O4S/c1-21(2)37-14-16-38(17-15-37)28(40)25-8-7-23(22(3)19-25)9-18-44(42,43)39-12-10-30(11-13-39)29(41)35-27(36-30)24-5-4-6-26(20-24)31(32,33)34/h4-8,19-21H,9-18H2,1-3H3,(H,35,36,41)
InChIKeyIGKPVGRIZPNVLT-UHFFFAOYSA-N
XLogP3.46
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815985) is 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is IGKPVGRIZPNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O4S/c1-21(2)37-14-16-38(17-15-37)28(40)25-8-7-23(22(3)19-25)9-18-44(42,43)39-12-10-30(11-13-39)29(41)35-27(36-30)24-5-4-6-26(20-24)31(32,33)34/h4-8,19-21H,9-18H2,1-3H3,(H,35,36,41).
What are the key properties of 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 633.74 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-methyl-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).