(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H21F6N3O — CID 178121141

About (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 178121141) has the molecular formula C22H21F6N3O and a molecular weight of 460.44 g/mol. Its IUPAC name is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 178121141
• Molecular Formula: C22H21F6N3O
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.18
• IUPAC Name: (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1cccc(C)c1
• InChI: InChI=1S/C22H21F6N3O/c1-12-4-3-5-15(8-12)30(2)20(32)19-13-6-7-16(9-13)31(19)18-11-14(21(23,24)25)10-17(29-18)22(26,27)28/h3-5,8,10-11,13,16,19H,6-7,9H2,1-2H3/t13-,16+,19-/m0/s1/i2D3
• InChIKey: GVRZLUIYKOOJFX-NYNXBCGXSA-N
• XLogP: 5.45
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 178121141) is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1cccc(C)c1.

What is the InChIKey of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is GVRZLUIYKOOJFX-NYNXBCGXSA-N. The full InChI is InChI=1S/C22H21F6N3O/c1-12-4-3-5-15(8-12)30(2)20(32)19-13-6-7-16(9-13)31(19)18-11-14(21(23,24)25)10-17(29-18)22(26,27)28/h3-5,8,10-11,13,16,19H,6-7,9H2,1-2H3/t13-,16+,19-/m0/s1/i2D3.

What are the key properties of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 178121141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).