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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide

C32H28Cl2F3N5O5S — CID 138602381

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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H28Cl2F3N5O5S/c1-48(44,45)42-28(43)19-12-18(13-20(14-19)32(35,36)37)27-39-29(47-41-27)31-9-6-30(7-10-31,8-11-31)5-4-21-25(40-46-26(21)17-2-3-17)24-22(33)15-38-16-23(24)34/h4-5,12-17H,2-3,6-11H2,1H3,(H,42,43)/b5-4+
InChIKeyRWTMCHBISHMDBT-SNAWJCMRSA-N
MW722.57 g/mol
LogP7.98
Rot. Bonds8

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]-N-methylsulfonyl-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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 138602381) has the molecular formula C32H28Cl2F3N5O5S and a molecular weight of 722.57 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]-N-methylsulfonyl-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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID138602381
Molecular FormulaC32H28Cl2F3N5O5S
Molecular Weight722.57 g/mol
Exact Mass721.11
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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H28Cl2F3N5O5S/c1-48(44,45)42-28(43)19-12-18(13-20(14-19)32(35,36)37)27-39-29(47-41-27)31-9-6-30(7-10-31,8-11-31)5-4-21-25(40-46-26(21)17-2-3-17)24-22(33)15-38-16-23(24)34/h4-5,12-17H,2-3,6-11H2,1H3,(H,42,43)/b5-4+
InChIKeyRWTMCHBISHMDBT-SNAWJCMRSA-N
XLogP7.98
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.57
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-N-methylsulfonyl-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]-N-methylsulfonyl-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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 138602381) 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]-N-methylsulfonyl-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]-N-methylsulfonyl-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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide is CS(=O)(=O)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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is RWTMCHBISHMDBT-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H28Cl2F3N5O5S/c1-48(44,45)42-28(43)19-12-18(13-20(14-19)32(35,36)37)27-39-29(47-41-27)31-9-6-30(7-10-31,8-11-31)5-4-21-25(40-46-26(21)17-2-3-17)24-22(33)15-38-16-23(24)34/h4-5,12-17H,2-3,6-11H2,1H3,(H,42,43)/b5-4+.
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]-N-methylsulfonyl-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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 722.57 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 138602381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).