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

C28H35F3N4O4 — CID 118590201

IUPACmethyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c([C@H]4CCCC[C@@H]4C(F)(F)F)noc2C2CC2)C3)nc1C
InChIInChI=1S/C28H35F3N4O4/c1-15-21(26(36)37-2)13-32-27(33-15)35-17-9-10-18(35)12-19(11-17)38-14-22-24(34-39-25(22)16-7-8-16)20-5-3-4-6-23(20)28(29,30)31/h13,16-20,23H,3-12,14H2,1-2H3/t17-,18+,19?,20-,23-/m0/s1
InChIKeyQCIUYFIACKJUMS-SDJHJZFFSA-N
MW548.61 g/mol
LogP5.99
Rot. Bonds7

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

methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate (PubChem CID 118590201) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate
PubChem CID118590201
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC Namemethyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c([C@H]4CCCC[C@@H]4C(F)(F)F)noc2C2CC2)C3)nc1C
InChIInChI=1S/C28H35F3N4O4/c1-15-21(26(36)37-2)13-32-27(33-15)35-17-9-10-18(35)12-19(11-17)38-14-22-24(34-39-25(22)16-7-8-16)20-5-3-4-6-23(20)28(29,30)31/h13,16-20,23H,3-12,14H2,1-2H3/t17-,18+,19?,20-,23-/m0/s1
InChIKeyQCIUYFIACKJUMS-SDJHJZFFSA-N
XLogP5.99
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate (CID 118590201) is methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate is COC(=O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c([C@H]4CCCC[C@@H]4C(F)(F)F)noc2C2CC2)C3)nc1C.
What is the InChIKey of methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate?
The InChIKey is QCIUYFIACKJUMS-SDJHJZFFSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-15-21(26(36)37-2)13-32-27(33-15)35-17-9-10-18(35)12-19(11-17)38-14-22-24(34-39-25(22)16-7-8-16)20-5-3-4-6-23(20)28(29,30)31/h13,16-20,23H,3-12,14H2,1-2H3/t17-,18+,19?,20-,23-/m0/s1.
What are the key properties of methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate?
methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate has a molecular weight of 548.61 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S)-3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 118590201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).