3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

C30H32FN5O4S — CID 11497900

IUPAC3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2nnc(C3(Cc4ccccc4)CCCN3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C30H32FN5O4S/c1-20(22-10-12-25(31)13-11-22)33-27(37)23-16-24(18-26(17-23)36(2)41(3,38)39)28-34-35-29(40-28)30(14-7-15-32-30)19-21-8-5-4-6-9-21/h4-6,8-13,16-18,20,32H,7,14-15,19H2,1-3H3,(H,33,37)/t20-,30?/m1/s1
InChIKeyFWUSAPFDPLFGAR-UEWHNOOISA-N
MW577.68 g/mol
LogP4.58
Rot. Bonds9

About 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 11497900) has the molecular formula C30H32FN5O4S and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound Name3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
PubChem CID11497900
Molecular FormulaC30H32FN5O4S
Molecular Weight577.68 g/mol
Exact Mass577.22
IUPAC Name3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2nnc(C3(Cc4ccccc4)CCCN3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C30H32FN5O4S/c1-20(22-10-12-25(31)13-11-22)33-27(37)23-16-24(18-26(17-23)36(2)41(3,38)39)28-34-35-29(40-28)30(14-7-15-32-30)19-21-8-5-4-6-9-21/h4-6,8-13,16-18,20,32H,7,14-15,19H2,1-3H3,(H,33,37)/t20-,30?/m1/s1
InChIKeyFWUSAPFDPLFGAR-UEWHNOOISA-N
XLogP4.58
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (CID 11497900) is 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is C[C@@H](NC(=O)c1cc(-c2nnc(C3(Cc4ccccc4)CCCN3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is FWUSAPFDPLFGAR-UEWHNOOISA-N. The full InChI is InChI=1S/C30H32FN5O4S/c1-20(22-10-12-25(31)13-11-22)33-27(37)23-16-24(18-26(17-23)36(2)41(3,38)39)28-34-35-29(40-28)30(14-7-15-32-30)19-21-8-5-4-6-9-21/h4-6,8-13,16-18,20,32H,7,14-15,19H2,1-3H3,(H,33,37)/t20-,30?/m1/s1.
What are the key properties of 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 577.68 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 11497900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).