2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

C31H44F3N5O7S — CID 46175903

IUPAC2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N(C)C3CCC(N4CCN(C)CC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H43N5O5S.C2HF3O2/c1-20-16-25(38-5)17-21(2)28(20)40(36,37)34(24-10-11-24)18-27-30-26(19-39-27)29(35)32(4)22-6-8-23(9-7-22)33-14-12-31(3)13-15-33;3-2(4,5)1(6)7/h16-17,19,22-24H,6-15,18H2,1-5H3;(H,6,7)
InChIKeyVYWGQEUXXYFERB-UHFFFAOYSA-N
MW687.78 g/mol
LogP3.92
Rot. Bonds9

About 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46175903) has the molecular formula C31H44F3N5O7S and a molecular weight of 687.78 g/mol. Its IUPAC name is 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46175903
Molecular FormulaC31H44F3N5O7S
Molecular Weight687.78 g/mol
Exact Mass687.29
IUPAC Name2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N(C)C3CCC(N4CCN(C)CC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H43N5O5S.C2HF3O2/c1-20-16-25(38-5)17-21(2)28(20)40(36,37)34(24-10-11-24)18-27-30-26(19-39-27)29(35)32(4)22-6-8-23(9-7-22)33-14-12-31(3)13-15-33;3-2(4,5)1(6)7/h16-17,19,22-24H,6-15,18H2,1-5H3;(H,6,7)
InChIKeyVYWGQEUXXYFERB-UHFFFAOYSA-N
XLogP3.92
TPSA136.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.78
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 46175903) is 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N(C)C3CCC(N4CCN(C)CC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VYWGQEUXXYFERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O5S.C2HF3O2/c1-20-16-25(38-5)17-21(2)28(20)40(36,37)34(24-10-11-24)18-27-30-26(19-39-27)29(35)32(4)22-6-8-23(9-7-22)33-14-12-31(3)13-15-33;3-2(4,5)1(6)7/h16-17,19,22-24H,6-15,18H2,1-5H3;(H,6,7).
What are the key properties of 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 687.78 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46175903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).