2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

C30H35F3N4O7S — CID 67328587

IUPAC2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N(C)Cc3ccc4c(c3)CN(C)C4)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O5S.C2HF3O2/c1-18-10-24(36-5)11-19(2)27(18)38(34,35)32(23-8-9-23)16-26-29-25(17-37-26)28(33)31(4)13-20-6-7-21-14-30(3)15-22(21)12-20;3-2(4,5)1(6)7/h6-7,10-12,17,23H,8-9,13-16H2,1-5H3;(H,6,7)
InChIKeyZCAYRBRATABBKW-UHFFFAOYSA-N
MW652.69 g/mol
LogP4.50
Rot. Bonds9

About 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67328587) has the molecular formula C30H35F3N4O7S and a molecular weight of 652.69 g/mol. Its IUPAC name is 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-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-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67328587
Molecular FormulaC30H35F3N4O7S
Molecular Weight652.69 g/mol
Exact Mass652.22
IUPAC Name2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N(C)Cc3ccc4c(c3)CN(C)C4)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O5S.C2HF3O2/c1-18-10-24(36-5)11-19(2)27(18)38(34,35)32(23-8-9-23)16-26-29-25(17-37-26)28(33)31(4)13-20-6-7-21-14-30(3)15-22(21)12-20;3-2(4,5)1(6)7/h6-7,10-12,17,23H,8-9,13-16H2,1-5H3;(H,6,7)
InChIKeyZCAYRBRATABBKW-UHFFFAOYSA-N
XLogP4.50
TPSA133.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.69
LogP ≤ 54.50
H-Bond Donors ≤ 51
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-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-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-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 67328587) is 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-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-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-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-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N(C)Cc3ccc4c(c3)CN(C)C4)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-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZCAYRBRATABBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S.C2HF3O2/c1-18-10-24(36-5)11-19(2)27(18)38(34,35)32(23-8-9-23)16-26-29-25(17-37-26)28(33)31(4)13-20-6-7-21-14-30(3)15-22(21)12-20;3-2(4,5)1(6)7/h6-7,10-12,17,23H,8-9,13-16H2,1-5H3;(H,6,7).
What are the key properties of 2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 652.69 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 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-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67328587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).