[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C44H40F6N10O2 — CID 158186289

About [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 158186289) has the molecular formula C44H40F6N10O2 and a molecular weight of 854.86 g/mol. Its IUPAC name is [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
• PubChem CID: 158186289
• Molecular Formula: C44H40F6N10O2
• Molecular Weight: 854.86 g/mol
• Exact Mass: 854.32
• IUPAC Name: [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
• SMILES: C[C@@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.C[C@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2)C[C@H]1c1ncc2cnc3[nH]ccc3n12
• InChI: InChI=1S/2C22H20F3N5O/c2*1-13-6-8-29(21(31)14-3-2-4-15(9-14)22(23,24)25)12-17(13)20-28-11-16-10-27-19-18(30(16)20)5-7-26-19/h2*2-5,7,9-11,13,17,26H,6,8,12H2,1H3/t2*13-,17+/m10/s1
• InChIKey: FZEGSTUIHQQQJH-ZRSASKIISA-N
• XLogP: 8.99
• TPSA: 132.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.86
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 158186289) is [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is C[C@@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.C[C@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2)C[C@H]1c1ncc2cnc3[nH]ccc3n12.

What is the InChIKey of [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?

The InChIKey is FZEGSTUIHQQQJH-ZRSASKIISA-N. The full InChI is InChI=1S/2C22H20F3N5O/c2*1-13-6-8-29(21(31)14-3-2-4-15(9-14)22(23,24)25)12-17(13)20-28-11-16-10-27-19-18(30(16)20)5-7-26-19/h2*2-5,7,9-11,13,17,26H,6,8,12H2,1H3/t2*13-,17+/m10/s1.

What are the key properties of [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?

[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 854.86 g/mol, XLogP of 8.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 158186289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).