3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide

C31H26Cl2F3N5O3 — CID 138602549

IUPAC3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H26Cl2F3N5O3/c32-21-14-38-15-22(33)23(21)24-20(25(43-40-24)16-1-2-16)3-4-29-5-8-30(9-6-29,10-7-29)28-39-27(41-44-28)18-11-17(26(37)42)12-19(13-18)31(34,35)36/h3-4,11-16H,1-2,5-10H2,(H2,37,42)/b4-3+
InChIKeyLMAUGTUKRMRVRP-ONEGZZNKSA-N
MW644.48 g/mol
LogP8.39
Rot. Bonds7

About 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide

3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide (PubChem CID 138602549) has the molecular formula C31H26Cl2F3N5O3 and a molecular weight of 644.48 g/mol. Its IUPAC name is 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide
PubChem CID138602549
Molecular FormulaC31H26Cl2F3N5O3
Molecular Weight644.48 g/mol
Exact Mass643.14
IUPAC Name3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H26Cl2F3N5O3/c32-21-14-38-15-22(33)23(21)24-20(25(43-40-24)16-1-2-16)3-4-29-5-8-30(9-6-29,10-7-29)28-39-27(41-44-28)18-11-17(26(37)42)12-19(13-18)31(34,35)36/h3-4,11-16H,1-2,5-10H2,(H2,37,42)/b4-3+
InChIKeyLMAUGTUKRMRVRP-ONEGZZNKSA-N
XLogP8.39
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.48
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide (CID 138602549) is 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide is NC(=O)c1cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is LMAUGTUKRMRVRP-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H26Cl2F3N5O3/c32-21-14-38-15-22(33)23(21)24-20(25(43-40-24)16-1-2-16)3-4-29-5-8-30(9-6-29,10-7-29)28-39-27(41-44-28)18-11-17(26(37)42)12-19(13-18)31(34,35)36/h3-4,11-16H,1-2,5-10H2,(H2,37,42)/b4-3+.
What are the key properties of 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide?
3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 644.48 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 138602549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).