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

C26H35F3N4O7S — CID 46175907

IUPAC2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)NCCC3CCCNC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O5S.C2HF3O2/c1-16-11-20(32-3)12-17(2)23(16)34(30,31)28(19-6-7-19)14-22-27-21(15-33-22)24(29)26-10-8-18-5-4-9-25-13-18;3-2(4,5)1(6)7/h11-12,15,18-19,25H,4-10,13-14H2,1-3H3,(H,26,29);(H,6,7)
InChIKeyUIWTWYKVYNNECH-UHFFFAOYSA-N
MW604.65 g/mol
LogP3.41
Rot. Bonds10

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

2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46175907) has the molecular formula C26H35F3N4O7S and a molecular weight of 604.65 g/mol. Its IUPAC name is 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46175907
Molecular FormulaC26H35F3N4O7S
Molecular Weight604.65 g/mol
Exact Mass604.22
IUPAC Name2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)NCCC3CCCNC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O5S.C2HF3O2/c1-16-11-20(32-3)12-17(2)23(16)34(30,31)28(19-6-7-19)14-22-27-21(15-33-22)24(29)26-10-8-18-5-4-9-25-13-18;3-2(4,5)1(6)7/h11-12,15,18-19,25H,4-10,13-14H2,1-3H3,(H,26,29);(H,6,7)
InChIKeyUIWTWYKVYNNECH-UHFFFAOYSA-N
XLogP3.41
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 46175907) is 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-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-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)NCCC3CCCNC3)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-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UIWTWYKVYNNECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S.C2HF3O2/c1-16-11-20(32-3)12-17(2)23(16)34(30,31)28(19-6-7-19)14-22-27-21(15-33-22)24(29)26-10-8-18-5-4-9-25-13-18;3-2(4,5)1(6)7/h11-12,15,18-19,25H,4-10,13-14H2,1-3H3,(H,26,29);(H,6,7).
What are the key properties of 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 604.65 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46175907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).