N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide

C36H46FN3O4 — CID 171474320

IUPACN-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
SMILESCC1(O)CC(CC(=O)N(CC23CCC(c4noc(C(C)(C)F)n4)(CC2)CC3)c2cccc(-c3ccc(C(C)(C)O)cc3)c2)C1
InChIInChI=1S/C36H46FN3O4/c1-32(2,37)31-38-30(39-44-31)36-16-13-35(14-17-36,15-18-36)23-40(29(41)19-24-21-34(5,43)22-24)28-8-6-7-26(20-28)25-9-11-27(12-10-25)33(3,4)42/h6-12,20,24,42-43H,13-19,21-23H2,1-5H3
InChIKeyDYDRZEYTECYNLB-UHFFFAOYSA-N
MW603.78 g/mol
LogP7.34
Rot. Bonds9

About N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide

N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide (PubChem CID 171474320) has the molecular formula C36H46FN3O4 and a molecular weight of 603.78 g/mol. Its IUPAC name is N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
PubChem CID171474320
Molecular FormulaC36H46FN3O4
Molecular Weight603.78 g/mol
Exact Mass603.35
IUPAC NameN-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
SMILESCC1(O)CC(CC(=O)N(CC23CCC(c4noc(C(C)(C)F)n4)(CC2)CC3)c2cccc(-c3ccc(C(C)(C)O)cc3)c2)C1
InChIInChI=1S/C36H46FN3O4/c1-32(2,37)31-38-30(39-44-31)36-16-13-35(14-17-36,15-18-36)23-40(29(41)19-24-21-34(5,43)22-24)28-8-6-7-26(20-28)25-9-11-27(12-10-25)33(3,4)42/h6-12,20,24,42-43H,13-19,21-23H2,1-5H3
InChIKeyDYDRZEYTECYNLB-UHFFFAOYSA-N
XLogP7.34
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide?
The IUPAC name of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide (CID 171474320) is N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide.
What is the SMILES notation for N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide?
The canonical SMILES for N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide is CC1(O)CC(CC(=O)N(CC23CCC(c4noc(C(C)(C)F)n4)(CC2)CC3)c2cccc(-c3ccc(C(C)(C)O)cc3)c2)C1.
What is the InChIKey of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide?
The InChIKey is DYDRZEYTECYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN3O4/c1-32(2,37)31-38-30(39-44-31)36-16-13-35(14-17-36,15-18-36)23-40(29(41)19-24-21-34(5,43)22-24)28-8-6-7-26(20-28)25-9-11-27(12-10-25)33(3,4)42/h6-12,20,24,42-43H,13-19,21-23H2,1-5H3.
What are the key properties of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide?
N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide has a molecular weight of 603.78 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide is sourced from PubChem (CID 171474320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).