3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide

C33H36F4N4O4S — CID 154682813

IUPAC3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(NS(=O)(=O)C(F)(F)F)cc5)c4)(CC2)CC3)n1
InChIInChI=1S/C33H36F4N4O4S/c1-21(2)26-38-27(45-39-26)30-13-10-29(11-14-30,12-15-30)20-41(28(42)31-17-32(34,18-31)19-31)25-5-3-4-23(16-25)22-6-8-24(9-7-22)40-46(43,44)33(35,36)37/h3-9,16,21,40H,10-15,17-20H2,1-2H3
InChIKeyRXDSIYJWVJKUTD-UHFFFAOYSA-N
MW660.73 g/mol
LogP7.64
Rot. Bonds9

About 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide

3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154682813) has the molecular formula C33H36F4N4O4S and a molecular weight of 660.73 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID154682813
Molecular FormulaC33H36F4N4O4S
Molecular Weight660.73 g/mol
Exact Mass660.24
IUPAC Name3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(NS(=O)(=O)C(F)(F)F)cc5)c4)(CC2)CC3)n1
InChIInChI=1S/C33H36F4N4O4S/c1-21(2)26-38-27(45-39-26)30-13-10-29(11-14-30,12-15-30)20-41(28(42)31-17-32(34,18-31)19-31)25-5-3-4-23(16-25)22-6-8-24(9-7-22)40-46(43,44)33(35,36)37/h3-9,16,21,40H,10-15,17-20H2,1-2H3
InChIKeyRXDSIYJWVJKUTD-UHFFFAOYSA-N
XLogP7.64
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 154682813) is 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is CC(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(NS(=O)(=O)C(F)(F)F)cc5)c4)(CC2)CC3)n1.
What is the InChIKey of 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is RXDSIYJWVJKUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N4O4S/c1-21(2)26-38-27(45-39-26)30-13-10-29(11-14-30,12-15-30)20-41(28(42)31-17-32(34,18-31)19-31)25-5-3-4-23(16-25)22-6-8-24(9-7-22)40-46(43,44)33(35,36)37/h3-9,16,21,40H,10-15,17-20H2,1-2H3.
What are the key properties of 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 660.73 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(trifluoromethylsulfonylamino)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154682813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).