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

C27H33F3N4O4 — CID 59054450

IUPACmethyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2C3CCC2CC(OCc2c(C4CCCCC4C(F)(F)F)noc2C2CC2)C3)cn1
InChIInChI=1S/C27H33F3N4O4/c1-36-26(35)22-12-32-23(13-31-22)34-16-8-9-17(34)11-18(10-16)37-14-20-24(33-38-25(20)15-6-7-15)19-4-2-3-5-21(19)27(28,29)30/h12-13,15-19,21H,2-11,14H2,1H3
InChIKeyRHKUGCBIKHMIKS-UHFFFAOYSA-N
MW534.58 g/mol
LogP5.68
Rot. Bonds7

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

methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate (PubChem CID 59054450) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate
PubChem CID59054450
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC Namemethyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2C3CCC2CC(OCc2c(C4CCCCC4C(F)(F)F)noc2C2CC2)C3)cn1
InChIInChI=1S/C27H33F3N4O4/c1-36-26(35)22-12-32-23(13-31-22)34-16-8-9-17(34)11-18(10-16)37-14-20-24(33-38-25(20)15-6-7-15)19-4-2-3-5-21(19)27(28,29)30/h12-13,15-19,21H,2-11,14H2,1H3
InChIKeyRHKUGCBIKHMIKS-UHFFFAOYSA-N
XLogP5.68
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate (CID 59054450) is methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2C3CCC2CC(OCc2c(C4CCCCC4C(F)(F)F)noc2C2CC2)C3)cn1.
What is the InChIKey of methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?
The InChIKey is RHKUGCBIKHMIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-36-26(35)22-12-32-23(13-31-22)34-16-8-9-17(34)11-18(10-16)37-14-20-24(33-38-25(20)15-6-7-15)19-4-2-3-5-21(19)27(28,29)30/h12-13,15-19,21H,2-11,14H2,1H3.
What are the key properties of methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?
methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59054450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).