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

C27H25F6N5O3 — CID 166977067

IUPACN-[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
SMILESC=C(F)CCC(=O)N(CC12CCC(c3cnc(C(F)(F)F)nc3)(CC1)OC2)c1cccc(-c2noc(C(F)F)n2)c1
InChIInChI=1S/C27H25F6N5O3/c1-16(28)5-6-20(39)38(19-4-2-3-17(11-19)22-36-23(21(29)30)41-37-22)14-25-7-9-26(10-8-25,40-15-25)18-12-34-24(35-13-18)27(31,32)33/h2-4,11-13,21H,1,5-10,14-15H2
InChIKeyOIWFTJUZFWOYQG-UHFFFAOYSA-N
MW581.52 g/mol
LogP6.57
Rot. Bonds9

About 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

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 (PubChem CID 166977067) has the molecular formula C27H25F6N5O3 and a molecular weight of 581.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166977067
Molecular FormulaC27H25F6N5O3
Molecular Weight581.52 g/mol
Exact Mass581.19
IUPAC NameN-[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
SMILESC=C(F)CCC(=O)N(CC12CCC(c3cnc(C(F)(F)F)nc3)(CC1)OC2)c1cccc(-c2noc(C(F)F)n2)c1
InChIInChI=1S/C27H25F6N5O3/c1-16(28)5-6-20(39)38(19-4-2-3-17(11-19)22-36-23(21(29)30)41-37-22)14-25-7-9-26(10-8-25,40-15-25)18-12-34-24(35-13-18)27(31,32)33/h2-4,11-13,21H,1,5-10,14-15H2
InChIKeyOIWFTJUZFWOYQG-UHFFFAOYSA-N
XLogP6.57
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene
CID 154682836
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
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide
CID 171474261
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474075
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide
CID 166977101
N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide
CID 155060498
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-4-fluoropent-4-enamide
CID 166976960
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide
CID 166977128
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-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171473962
methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 157418422
N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide
CID 166976720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(F)CCC(=O)N(CC12CCC(c3cnc(C(F)(F)F)nc3)(CC1)OC2)c1cccc(-c2noc(C(F)F)n2)c1.
What is the InChIKey of 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?
The InChIKey is OIWFTJUZFWOYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O3/c1-16(28)5-6-20(39)38(19-4-2-3-17(11-19)22-36-23(21(29)30)41-37-22)14-25-7-9-26(10-8-25,40-15-25)18-12-34-24(35-13-18)27(31,32)33/h2-4,11-13,21H,1,5-10,14-15H2.
What are the key properties of 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?
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 has a molecular weight of 581.52 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166977067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).