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

C22H27F3N4O3 — CID 52940907

IUPAC(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)C(C3)C2
InChIInChI=1S/C22H27F3N4O3/c23-22(24,25)15-1-3-27-17(7-15)28-16-2-4-29(11-16)20(31)32-18-13-5-12-6-14(18)10-21(8-12,9-13)19(26)30/h1,3,7,12-14,16,18H,2,4-6,8-11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,16-,18?,21?/m1/s1
InChIKeyURHJIWIOXIKZOG-XMRBXOEBSA-N
MW452.48 g/mol
LogP3.40
Rot. Bonds4

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

(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 52940907) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID52940907
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)C(C3)C2
InChIInChI=1S/C22H27F3N4O3/c23-22(24,25)15-1-3-27-17(7-15)28-16-2-4-29(11-16)20(31)32-18-13-5-12-6-14(18)10-21(8-12,9-13)19(26)30/h1,3,7,12-14,16,18H,2,4-6,8-11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,16-,18?,21?/m1/s1
InChIKeyURHJIWIOXIKZOG-XMRBXOEBSA-N
XLogP3.40
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58254888
(5-carbamoyl-2-adamantyl) 3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 75970416
(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 58171522
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 66883688
(5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 67155650
(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58254830
[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884530
(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585
(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 58254796
[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 66884371
(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
N-(1-methylpyrrolidin-3-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 66329255

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 52940907) is (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is NC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)C(C3)C2.
What is the InChIKey of (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is URHJIWIOXIKZOG-XMRBXOEBSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c23-22(24,25)15-1-3-27-17(7-15)28-16-2-4-29(11-16)20(31)32-18-13-5-12-6-14(18)10-21(8-12,9-13)19(26)30/h1,3,7,12-14,16,18H,2,4-6,8-11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,16-,18?,21?/m1/s1.
What are the key properties of (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52940907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).