6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid

C33H33F4N3O5 — CID 162663110

IUPAC6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIInChI=1S/C33H33F4N3O5/c1-2-39-16-25(31(41)42)23-12-11-20(13-27(23)39)40-21-9-10-22(40)15-32(34,14-21)18-43-17-26-29(38-45-30(26)19-7-8-19)24-5-3-4-6-28(24)44-33(35,36)37/h3-6,11-13,16,19,21-22H,2,7-10,14-15,17-18H2,1H3,(H,41,42)
InChIKeyZRXCKVDAHZVNHV-UHFFFAOYSA-N
MW627.64 g/mol
LogP7.85
Rot. Bonds10

About 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid

6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid (PubChem CID 162663110) has the molecular formula C33H33F4N3O5 and a molecular weight of 627.64 g/mol. Its IUPAC name is 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid
PubChem CID162663110
Molecular FormulaC33H33F4N3O5
Molecular Weight627.64 g/mol
Exact Mass627.24
IUPAC Name6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIInChI=1S/C33H33F4N3O5/c1-2-39-16-25(31(41)42)23-12-11-20(13-27(23)39)40-21-9-10-22(40)15-32(34,14-21)18-43-17-26-29(38-45-30(26)19-7-8-19)24-5-3-4-6-28(24)44-33(35,36)37/h3-6,11-13,16,19,21-22H,2,7-10,14-15,17-18H2,1H3,(H,41,42)
InChIKeyZRXCKVDAHZVNHV-UHFFFAOYSA-N
XLogP7.85
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid?
The IUPAC name of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid (CID 162663110) is 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid?
The canonical SMILES for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid is CCn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21.
What is the InChIKey of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid?
The InChIKey is ZRXCKVDAHZVNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N3O5/c1-2-39-16-25(31(41)42)23-12-11-20(13-27(23)39)40-21-9-10-22(40)15-32(34,14-21)18-43-17-26-29(38-45-30(26)19-7-8-19)24-5-3-4-6-28(24)44-33(35,36)37/h3-6,11-13,16,19,21-22H,2,7-10,14-15,17-18H2,1H3,(H,41,42).
What are the key properties of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid?
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid has a molecular weight of 627.64 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-ethylindole-3-carboxylic acid is sourced from PubChem (CID 162663110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).