1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea

C35H45FN4O5S — CID 154683368

IUPAC1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea
SMILESCC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)NCC3(S(C)(=O)=O)CC3)c2)cc1
InChIInChI=1S/C35H45FN4O5S/c1-31(2,36)29-38-28(39-45-29)34-16-13-33(14-17-34,15-18-34)23-40(30(41)37-22-35(19-20-35)46(5,43)44)27-8-6-7-25(21-27)24-9-11-26(12-10-24)32(3,4)42/h6-12,21,42H,13-20,22-23H2,1-5H3,(H,37,41)
InChIKeyDIJRMFHULQGEPW-UHFFFAOYSA-N
MW652.83 g/mol
LogP6.55
Rot. Bonds10

About 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea

1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea (PubChem CID 154683368) has the molecular formula C35H45FN4O5S and a molecular weight of 652.83 g/mol. Its IUPAC name is 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea
PubChem CID154683368
Molecular FormulaC35H45FN4O5S
Molecular Weight652.83 g/mol
Exact Mass652.31
IUPAC Name1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea
SMILESCC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)NCC3(S(C)(=O)=O)CC3)c2)cc1
InChIInChI=1S/C35H45FN4O5S/c1-31(2,36)29-38-28(39-45-29)34-16-13-33(14-17-34,15-18-34)23-40(30(41)37-22-35(19-20-35)46(5,43)44)27-8-6-7-25(21-27)24-9-11-26(12-10-24)32(3,4)42/h6-12,21,42H,13-20,22-23H2,1-5H3,(H,37,41)
InChIKeyDIJRMFHULQGEPW-UHFFFAOYSA-N
XLogP6.55
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea?
The IUPAC name of 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea (CID 154683368) is 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea?
The canonical SMILES for 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea is CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)NCC3(S(C)(=O)=O)CC3)c2)cc1.
What is the InChIKey of 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea?
The InChIKey is DIJRMFHULQGEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN4O5S/c1-31(2,36)29-38-28(39-45-29)34-16-13-33(14-17-34,15-18-34)23-40(30(41)37-22-35(19-20-35)46(5,43)44)27-8-6-7-25(21-27)24-9-11-26(12-10-24)32(3,4)42/h6-12,21,42H,13-20,22-23H2,1-5H3,(H,37,41).
What are the key properties of 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea?
1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea has a molecular weight of 652.83 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-1-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-[(1-methylsulfonylcyclopropyl)methyl]urea is sourced from PubChem (CID 154683368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).