N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide

C25H30F3N5O2 — CID 162803612

About N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide

N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide (PubChem CID 162803612) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
• PubChem CID: 162803612
• Molecular Formula: C25H30F3N5O2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.24
• IUPAC Name: N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1
• InChI: InChI=1S/C25H30F3N5O2/c1-16-30-22(17-2-4-19(5-3-17)25(26,27)28)13-23(31-16)21-15-33-7-6-18(21)12-20(33)14-29-24(34)32-8-10-35-11-9-32/h2-5,13,18,20-21H,6-12,14-15H2,1H3,(H,29,34)/t18-,20+,21+/m0/s1
• InChIKey: SHRCMYUPEPRMFZ-CEWLAPEOSA-N
• XLogP: 3.69
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?

The IUPAC name of N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide (CID 162803612) is N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?

The canonical SMILES for N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1.

What is the InChIKey of N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?

The InChIKey is SHRCMYUPEPRMFZ-CEWLAPEOSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-16-30-22(17-2-4-19(5-3-17)25(26,27)28)13-23(31-16)21-15-33-7-6-18(21)12-20(33)14-29-24(34)32-8-10-35-11-9-32/h2-5,13,18,20-21H,6-12,14-15H2,1H3,(H,29,34)/t18-,20+,21+/m0/s1.

What are the key properties of N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?

N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 162803612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).