N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide

C34H39FN4O4S — CID 171474336

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)cc1
InChIInChI=1S/C34H39FN4O4S/c1-44(41,42)38-26-9-7-23(8-10-26)25-3-2-4-27(17-25)39(28(40)18-32-19-34(35,20-32)21-32)22-31-11-14-33(15-12-31,16-13-31)30-36-29(37-43-30)24-5-6-24/h2-4,7-10,17,24,38H,5-6,11-16,18-22H2,1H3
InChIKeyYQBVMYAVCSXNBC-UHFFFAOYSA-N
MW618.78 g/mol
LogP6.89
Rot. Bonds10

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide (PubChem CID 171474336) has the molecular formula C34H39FN4O4S and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
PubChem CID171474336
Molecular FormulaC34H39FN4O4S
Molecular Weight618.78 g/mol
Exact Mass618.27
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)cc1
InChIInChI=1S/C34H39FN4O4S/c1-44(41,42)38-26-9-7-23(8-10-26)25-3-2-4-27(17-25)39(28(40)18-32-19-34(35,20-32)21-32)22-31-11-14-33(15-12-31,16-13-31)30-36-29(37-43-30)24-5-6-24/h2-4,7-10,17,24,38H,5-6,11-16,18-22H2,1H3
InChIKeyYQBVMYAVCSXNBC-UHFFFAOYSA-N
XLogP6.89
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide (CID 171474336) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide is CS(=O)(=O)Nc1ccc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)cc1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide?
The InChIKey is YQBVMYAVCSXNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O4S/c1-44(41,42)38-26-9-7-23(8-10-26)25-3-2-4-27(17-25)39(28(40)18-32-19-34(35,20-32)21-32)22-31-11-14-33(15-12-31,16-13-31)30-36-29(37-43-30)24-5-6-24/h2-4,7-10,17,24,38H,5-6,11-16,18-22H2,1H3.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide has a molecular weight of 618.78 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide is sourced from PubChem (CID 171474336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).