(5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C23H29F3N4O3 — CID 58254801

IUPAC(5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCN(c1ncccc1C(F)(F)F)C1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C23H29F3N4O3/c1-29(19-17(23(24,25)26)3-2-5-28-19)16-4-6-30(12-16)21(32)33-18-14-7-13-8-15(18)11-22(9-13,10-14)20(27)31/h2-3,5,13-16,18H,4,6-12H2,1H3,(H2,27,31)
InChIKeyKQYQKYBFTARTJS-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.43
Rot. Bonds4

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

(5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58254801) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID58254801
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name(5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCN(c1ncccc1C(F)(F)F)C1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C23H29F3N4O3/c1-29(19-17(23(24,25)26)3-2-5-28-19)16-4-6-30(12-16)21(32)33-18-14-7-13-8-15(18)11-22(9-13,10-14)20(27)31/h2-3,5,13-16,18H,4,6-12H2,1H3,(H2,27,31)
InChIKeyKQYQKYBFTARTJS-UHFFFAOYSA-N
XLogP3.43
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 58254801) is (5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CN(c1ncccc1C(F)(F)F)C1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1.
What is the InChIKey of (5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is KQYQKYBFTARTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-29(19-17(23(24,25)26)3-2-5-28-19)16-4-6-30(12-16)21(32)33-18-14-7-13-8-15(18)11-22(9-13,10-14)20(27)31/h2-3,5,13-16,18H,4,6-12H2,1H3,(H2,27,31).
What are the key properties of (5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 3.43, 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) 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).