3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C31H38F3N5O7S — CID 46175727

IUPAC3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N(C)Cc3ccc(CN4CCCC4)cc3)n2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N5O5S.C2HF3O2/c1-20-15-25(38-4)16-21(2)27(20)40(36,37)34(24-11-12-24)19-26-30-28(39-31-26)29(35)32(3)17-22-7-9-23(10-8-22)18-33-13-5-6-14-33;3-2(4,5)1(6)7/h7-10,15-16,24H,5-6,11-14,17-19H2,1-4H3;(H,6,7)
InChIKeyILOUIDKQOHOZDO-UHFFFAOYSA-N
MW681.73 g/mol
LogP4.55
Rot. Bonds11

About 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46175727) has the molecular formula C31H38F3N5O7S and a molecular weight of 681.73 g/mol. Its IUPAC name is 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46175727
Molecular FormulaC31H38F3N5O7S
Molecular Weight681.73 g/mol
Exact Mass681.24
IUPAC Name3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N(C)Cc3ccc(CN4CCCC4)cc3)n2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N5O5S.C2HF3O2/c1-20-15-25(38-4)16-21(2)27(20)40(36,37)34(24-11-12-24)19-26-30-28(39-31-26)29(35)32(3)17-22-7-9-23(10-8-22)18-33-13-5-6-14-33;3-2(4,5)1(6)7/h7-10,15-16,24H,5-6,11-14,17-19H2,1-4H3;(H,6,7)
InChIKeyILOUIDKQOHOZDO-UHFFFAOYSA-N
XLogP4.55
TPSA146.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.73
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 46175727) is 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N(C)Cc3ccc(CN4CCCC4)cc3)n2)C2CC2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ILOUIDKQOHOZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S.C2HF3O2/c1-20-15-25(38-4)16-21(2)27(20)40(36,37)34(24-11-12-24)19-26-30-28(39-31-26)29(35)32(3)17-22-7-9-23(10-8-22)18-33-13-5-6-14-33;3-2(4,5)1(6)7/h7-10,15-16,24H,5-6,11-14,17-19H2,1-4H3;(H,6,7).
What are the key properties of 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 681.73 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46175727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).