methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate

C32H29F4N3O5S — CID 155631340

IUPACmethyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2csc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)n2)c(F)c1
InChIInChI=1S/C32H29F4N3O5S/c1-41-30(40)18-8-11-22(25(33)12-18)26-16-45-31(37-26)39-19-9-10-20(39)14-21(13-19)42-15-24-28(38-44-29(24)17-6-7-17)23-4-2-3-5-27(23)43-32(34,35)36/h2-5,8,11-12,16-17,19-21H,6-7,9-10,13-15H2,1H3
InChIKeyZWNGBAYPXNXEII-UHFFFAOYSA-N
MW643.66 g/mol
LogP7.88
Rot. Bonds9

About methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate

methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate (PubChem CID 155631340) has the molecular formula C32H29F4N3O5S and a molecular weight of 643.66 g/mol. Its IUPAC name is methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate
PubChem CID155631340
Molecular FormulaC32H29F4N3O5S
Molecular Weight643.66 g/mol
Exact Mass643.18
IUPAC Namemethyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2csc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)n2)c(F)c1
InChIInChI=1S/C32H29F4N3O5S/c1-41-30(40)18-8-11-22(25(33)12-18)26-16-45-31(37-26)39-19-9-10-20(39)14-21(13-19)42-15-24-28(38-44-29(24)17-6-7-17)23-4-2-3-5-27(23)43-32(34,35)36/h2-5,8,11-12,16-17,19-21H,6-7,9-10,13-15H2,1H3
InChIKeyZWNGBAYPXNXEII-UHFFFAOYSA-N
XLogP7.88
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate
CID 155227405
methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate
CID 118407647
4-[[8-(4-bromo-1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155631363
methyl 5-[2-[(1R,5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-3-carboxylate
CID 158935975
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-2-carboxylic acid
CID 171356098
methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate
CID 67983726
methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate
CID 118421767
2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid
CID 140625222
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
2-[[2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
CID 121418250
methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 118596340
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 118407656

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate (CID 155631340) is methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2csc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)n2)c(F)c1.
What is the InChIKey of methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate?
The InChIKey is ZWNGBAYPXNXEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N3O5S/c1-41-30(40)18-8-11-22(25(33)12-18)26-16-45-31(37-26)39-19-9-10-20(39)14-21(13-19)42-15-24-28(38-44-29(24)17-6-7-17)23-4-2-3-5-27(23)43-32(34,35)36/h2-5,8,11-12,16-17,19-21H,6-7,9-10,13-15H2,1H3.
What are the key properties of methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate?
methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate has a molecular weight of 643.66 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate is sourced from PubChem (CID 155631340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).