(2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine

C23H25F3N6O2 — CID 118115506

About (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine

(2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine (PubChem CID 118115506) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine.

Molecular Properties

• Compound Name: (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine
• PubChem CID: 118115506
• Molecular Formula: C23H25F3N6O2
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.20
• IUPAC Name: (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine
• SMILES: C[C@@H]1CN(Cc2cnc3c(c2)-c2ncnn2CN3Cc2ccc(OC(F)(F)F)cc2)C[C@H](C)O1
• InChI: InChI=1S/C23H25F3N6O2/c1-15-9-30(10-16(2)33-15)11-18-7-20-21(27-8-18)31(14-32-22(20)28-13-29-32)12-17-3-5-19(6-4-17)34-23(24,25)26/h3-8,13,15-16H,9-12,14H2,1-2H3/t15-,16+
• InChIKey: VKRAUCIRNHLWKO-IYBDPMFKSA-N
• XLogP: 3.83
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine?

The IUPAC name of (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine (CID 118115506) is (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine.

What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine?

The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine is C[C@@H]1CN(Cc2cnc3c(c2)-c2ncnn2CN3Cc2ccc(OC(F)(F)F)cc2)C[C@H](C)O1.

What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine?

The InChIKey is VKRAUCIRNHLWKO-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-15-9-30(10-16(2)33-15)11-18-7-20-21(27-8-18)31(14-32-22(20)28-13-29-32)12-17-3-5-19(6-4-17)34-23(24,25)26/h3-8,13,15-16H,9-12,14H2,1-2H3/t15-,16+.

What are the key properties of (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine?

(2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine has a molecular weight of 474.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine is sourced from PubChem (CID 118115506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).