methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate

C28H29F3N4O4 — CID 67984023

IUPACmethyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)n1
InChIInChI=1S/C28H29F3N4O4/c1-15-11-23(26(36)37-2)33-27(32-15)35-17-9-10-18(35)13-19(12-17)38-14-21-24(34-39-25(21)16-7-8-16)20-5-3-4-6-22(20)28(29,30)31/h3-6,11,16-19H,7-10,12-14H2,1-2H3
InChIKeyXGWAAZNWQNSRMS-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.84
Rot. Bonds7

About methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate

methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 67984023) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
PubChem CID67984023
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Namemethyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)n1
InChIInChI=1S/C28H29F3N4O4/c1-15-11-23(26(36)37-2)33-27(32-15)35-17-9-10-18(35)13-19(12-17)38-14-21-24(34-39-25(21)16-7-8-16)20-5-3-4-6-22(20)28(29,30)31/h3-6,11,16-19H,7-10,12-14H2,1-2H3
InChIKeyXGWAAZNWQNSRMS-UHFFFAOYSA-N
XLogP5.84
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate (CID 67984023) is methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)n1.
What is the InChIKey of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is XGWAAZNWQNSRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-15-11-23(26(36)37-2)33-27(32-15)35-17-9-10-18(35)13-19(12-17)38-14-21-24(34-39-25(21)16-7-8-16)20-5-3-4-6-22(20)28(29,30)31/h3-6,11,16-19H,7-10,12-14H2,1-2H3.
What are the key properties of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 542.56 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 67984023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).