(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

C22H26F3N3O4 — CID 58171522

About (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (PubChem CID 58171522) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
• PubChem CID: 58171522
• Molecular Formula: C22H26F3N3O4
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.19
• IUPAC Name: (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
• SMILES: NC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@H](Oc4ccc(C(F)(F)F)cn4)C1)C(C3)C2
• InChI: InChI=1S/C22H26F3N3O4/c23-22(24,25)15-1-2-17(27-10-15)31-16-3-4-28(11-16)20(30)32-18-13-5-12-6-14(18)9-21(7-12,8-13)19(26)29/h1-2,10,12-14,16,18H,3-9,11H2,(H2,26,29)/t12?,13?,14?,16-,18?,21?/m0/s1
• InChIKey: ULKPWSTVTCXVOV-PCRLPKHRSA-N
• XLogP: 3.37
• TPSA: 94.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?

The IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (CID 58171522) is (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?

The canonical SMILES for (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is NC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@H](Oc4ccc(C(F)(F)F)cn4)C1)C(C3)C2.

What is the InChIKey of (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?

The InChIKey is ULKPWSTVTCXVOV-PCRLPKHRSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c23-22(24,25)15-1-2-17(27-10-15)31-16-3-4-28(11-16)20(30)32-18-13-5-12-6-14(18)9-21(7-12,8-13)19(26)29/h1-2,10,12-14,16,18H,3-9,11H2,(H2,26,29)/t12?,13?,14?,16-,18?,21?/m0/s1.

What are the key properties of (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?

(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 453.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).