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

C23H29F3N4O3 — CID 58254830

IUPAC(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCN(c1ccc(C(F)(F)F)cn1)C1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C23H29F3N4O3/c1-29(18-3-2-16(11-28-18)23(24,25)26)17-4-5-30(12-17)21(32)33-19-14-6-13-7-15(19)10-22(8-13,9-14)20(27)31/h2-3,11,13-15,17,19H,4-10,12H2,1H3,(H2,27,31)
InChIKeySXOUMDYOSKZMMG-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.43
Rot. Bonds4

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

(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58254830) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID58254830
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCN(c1ccc(C(F)(F)F)cn1)C1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C23H29F3N4O3/c1-29(18-3-2-16(11-28-18)23(24,25)26)17-4-5-30(12-17)21(32)33-19-14-6-13-7-15(19)10-22(8-13,9-14)20(27)31/h2-3,11,13-15,17,19H,4-10,12H2,1H3,(H2,27,31)
InChIKeySXOUMDYOSKZMMG-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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Related Compounds

(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 58171522
(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 52940907
(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585
[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 66884734
(5-carbamoyl-2-adamantyl) 3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 75970416
(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 58171584
2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 162588142
[(1R,3R)-5-carbamoyl-2-adamantyl] 3-[5-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 67480289
(5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 67155650
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
(5-carboniodidoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 88996776
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 58254830) is (5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CN(c1ccc(C(F)(F)F)cn1)C1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1.
What is the InChIKey of (5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is SXOUMDYOSKZMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-29(18-3-2-16(11-28-18)23(24,25)26)17-4-5-30(12-17)21(32)33-19-14-6-13-7-15(19)10-22(8-13,9-14)20(27)31/h2-3,11,13-15,17,19H,4-10,12H2,1H3,(H2,27,31).
What are the key properties of (5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).