[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C21H26F3N5O3 — CID 66884116

IUPAC[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4nccc(C(F)(F)F)n4)C1)[C@@H](C3)C2
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)15-1-3-26-18(28-15)27-14-2-4-29(10-14)19(31)32-16-12-5-11-6-13(16)9-20(7-11,8-12)17(25)30/h1,3,11-14,16H,2,4-10H2,(H2,25,30)(H,26,27,28)/t11?,12-,13?,14+,16?,20?/m0/s1
InChIKeyDVTGTHNYDDOEIF-XFUNWHBMSA-N
MW453.47 g/mol
LogP2.80
Rot. Bonds4

About [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 66884116) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID66884116
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4nccc(C(F)(F)F)n4)C1)[C@@H](C3)C2
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)15-1-3-26-18(28-15)27-14-2-4-29(10-14)19(31)32-16-12-5-11-6-13(16)9-20(7-11,8-12)17(25)30/h1,3,11-14,16H,2,4-10H2,(H2,25,30)(H,26,27,28)/t11?,12-,13?,14+,16?,20?/m0/s1
InChIKeyDVTGTHNYDDOEIF-XFUNWHBMSA-N
XLogP2.80
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 66884116) is [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is NC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4nccc(C(F)(F)F)n4)C1)[C@@H](C3)C2.
What is the InChIKey of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is DVTGTHNYDDOEIF-XFUNWHBMSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c22-21(23,24)15-1-3-26-18(28-15)27-14-2-4-29(10-14)19(31)32-16-12-5-11-6-13(16)9-20(7-11,8-12)17(25)30/h1,3,11-14,16H,2,4-10H2,(H2,25,30)(H,26,27,28)/t11?,12-,13?,14+,16?,20?/m0/s1.
What are the key properties of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66884116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).