3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid

C31H27Cl2F3N4O5 — CID 138602584

IUPAC3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2noc(C34CCC(COCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27Cl2F3N4O5/c32-21-12-37-13-22(33)23(21)24-20(25(44-39-24)16-1-2-16)14-43-15-29-3-6-30(7-4-29,8-5-29)28-38-26(40-45-28)17-9-18(27(41)42)11-19(10-17)31(34,35)36/h9-13,16H,1-8,14-15H2,(H,41,42)
InChIKeyANMWGNOVKKRRFP-UHFFFAOYSA-N
MW663.48 g/mol
LogP8.50
Rot. Bonds9

About 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid

3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 138602584) has the molecular formula C31H27Cl2F3N4O5 and a molecular weight of 663.48 g/mol. Its IUPAC name is 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID138602584
Molecular FormulaC31H27Cl2F3N4O5
Molecular Weight663.48 g/mol
Exact Mass662.13
IUPAC Name3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2noc(C34CCC(COCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27Cl2F3N4O5/c32-21-12-37-13-22(33)23(21)24-20(25(44-39-24)16-1-2-16)14-43-15-29-3-6-30(7-4-29,8-5-29)28-38-26(40-45-28)17-9-18(27(41)42)11-19(10-17)31(34,35)36/h9-13,16H,1-8,14-15H2,(H,41,42)
InChIKeyANMWGNOVKKRRFP-UHFFFAOYSA-N
XLogP8.50
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.48
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10730863, Example 233
CID 138584592
US10730863, Example 44
CID 138602030
US10730863, Example 366
CID 138602062
US10730863, Example 461
CID 138602065
US10730863, Example 458
CID 138602137
US10730863, Example 497
CID 138602159
US10730863, Example 545
CID 138602220
US10730863, Example 479
CID 138602343
US10730863, Example 442
CID 138602369
US10730863, Example 440
CID 138602381
US10730863, Example 494
CID 138602417
US10730863, Example 441
CID 138602549

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid (CID 138602584) is 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-c2noc(C34CCC(COCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is ANMWGNOVKKRRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2F3N4O5/c32-21-12-37-13-22(33)23(21)24-20(25(44-39-24)16-1-2-16)14-43-15-29-3-6-30(7-4-29,8-5-29)28-38-26(40-45-28)17-9-18(27(41)42)11-19(10-17)31(34,35)36/h9-13,16H,1-8,14-15H2,(H,41,42).
What are the key properties of 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid?
3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 663.48 g/mol, XLogP of 8.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138602584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).