3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide

C29H37F3N6O6S — CID 87359637

IUPAC3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N(C)Cc3ccc(CN4CCCC4)cc3)n2)c(C)c1.NC(=O)C(F)(F)F
InChIInChI=1S/C27H35N5O5S.C2H2F3NO/c1-19-14-23(36-5)15-20(2)25(19)38(34,35)31(4)18-24-28-26(37-29-24)27(33)30(3)16-21-8-10-22(11-9-21)17-32-12-6-7-13-32;3-2(4,5)1(6)7/h8-11,14-15H,6-7,12-13,16-18H2,1-5H3;(H2,6,7)
InChIKeyIZOZYLLIPVJXMJ-UHFFFAOYSA-N
MW654.71 g/mol
LogP3.42
Rot. Bonds10

About 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide

3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide (PubChem CID 87359637) has the molecular formula C29H37F3N6O6S and a molecular weight of 654.71 g/mol. Its IUPAC name is 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide
PubChem CID87359637
Molecular FormulaC29H37F3N6O6S
Molecular Weight654.71 g/mol
Exact Mass654.24
IUPAC Name3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N(C)Cc3ccc(CN4CCCC4)cc3)n2)c(C)c1.NC(=O)C(F)(F)F
InChIInChI=1S/C27H35N5O5S.C2H2F3NO/c1-19-14-23(36-5)15-20(2)25(19)38(34,35)31(4)18-24-28-26(37-29-24)27(33)30(3)16-21-8-10-22(11-9-21)17-32-12-6-7-13-32;3-2(4,5)1(6)7/h8-11,14-15H,6-7,12-13,16-18H2,1-5H3;(H2,6,7)
InChIKeyIZOZYLLIPVJXMJ-UHFFFAOYSA-N
XLogP3.42
TPSA152.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide?
The IUPAC name of 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide (CID 87359637) is 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide?
The canonical SMILES for 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N(C)Cc3ccc(CN4CCCC4)cc3)n2)c(C)c1.NC(=O)C(F)(F)F.
What is the InChIKey of 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide?
The InChIKey is IZOZYLLIPVJXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S.C2H2F3NO/c1-19-14-23(36-5)15-20(2)25(19)38(34,35)31(4)18-24-28-26(37-29-24)27(33)30(3)16-21-8-10-22(11-9-21)17-32-12-6-7-13-32;3-2(4,5)1(6)7/h8-11,14-15H,6-7,12-13,16-18H2,1-5H3;(H2,6,7).
What are the key properties of 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide?
3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide has a molecular weight of 654.71 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 87359637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).