N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene

C25H28BrF4N3O2 — CID 154682836

IUPACN-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene
SMILESC=CF.CCCC(=O)N(CC12CCC(c3cnc(C(F)(F)F)nc3)(CC1)OC2)c1cccc(Br)c1
InChIInChI=1S/C23H25BrF3N3O2.C2H3F/c1-2-4-19(31)30(18-6-3-5-17(24)11-18)14-21-7-9-22(10-8-21,32-15-21)16-12-28-20(29-13-16)23(25,26)27;1-2-3/h3,5-6,11-13H,2,4,7-10,14-15H2,1H3;2H,1H2
InChIKeyHYGJPQOKGOPFQR-UHFFFAOYSA-N
MW558.41 g/mol
LogP6.98
Rot. Bonds6

About N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene

N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene (PubChem CID 154682836) has the molecular formula C25H28BrF4N3O2 and a molecular weight of 558.41 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene
PubChem CID154682836
Molecular FormulaC25H28BrF4N3O2
Molecular Weight558.41 g/mol
Exact Mass557.13
IUPAC NameN-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene
SMILESC=CF.CCCC(=O)N(CC12CCC(c3cnc(C(F)(F)F)nc3)(CC1)OC2)c1cccc(Br)c1
InChIInChI=1S/C23H25BrF3N3O2.C2H3F/c1-2-4-19(31)30(18-6-3-5-17(24)11-18)14-21-7-9-22(10-8-21,32-15-21)16-12-28-20(29-13-16)23(25,26)27;1-2-3/h3,5-6,11-13H,2,4,7-10,14-15H2,1H3;2H,1H2
InChIKeyHYGJPQOKGOPFQR-UHFFFAOYSA-N
XLogP6.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.41
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-fluoro-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]pent-4-enamide
CID 166977067
N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene
CID 154684094
N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.1]heptanyl]methyl]-N-(3,4-difluorophenyl)butanamide;fluoroethene
CID 154683887
N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide
CID 166977075
N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474348
N-(3-bromophenyl)-3-methyl-N-propylbut-2-enamide
CID 19760221
N-(3-bromophenyl)-N-propylacetamide
CID 67272874
(3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 159425725
N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide
CID 155064172
N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide
CID 166977419
1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea
CID 154683900
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
CID 171474463

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene?
The IUPAC name of N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene (CID 154682836) is N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene.
What is the SMILES notation for N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene?
The canonical SMILES for N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene is C=CF.CCCC(=O)N(CC12CCC(c3cnc(C(F)(F)F)nc3)(CC1)OC2)c1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene?
The InChIKey is HYGJPQOKGOPFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF3N3O2.C2H3F/c1-2-4-19(31)30(18-6-3-5-17(24)11-18)14-21-7-9-22(10-8-21,32-15-21)16-12-28-20(29-13-16)23(25,26)27;1-2-3/h3,5-6,11-13H,2,4,7-10,14-15H2,1H3;2H,1H2.
What are the key properties of N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene?
N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene has a molecular weight of 558.41 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene is sourced from PubChem (CID 154682836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).