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

C22H27F3N4O4 — CID 67155650

IUPAC(5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Nc4nccc(C(F)(F)F)n4)C1)C(C3)C2
InChIInChI=1S/C22H27F3N4O4/c1-32-18(30)21-8-12-6-13(9-21)17(14(7-12)10-21)33-20(31)29-5-3-15(11-29)27-19-26-4-2-16(28-19)22(23,24)25/h2,4,12-15,17H,3,5-11H2,1H3,(H,26,27,28)
InChIKeyJOMKBAHKMXYWGW-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.49
Rot. Bonds4

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

(5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 67155650) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID67155650
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name(5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Nc4nccc(C(F)(F)F)n4)C1)C(C3)C2
InChIInChI=1S/C22H27F3N4O4/c1-32-18(30)21-8-12-6-13(9-21)17(14(7-12)10-21)33-20(31)29-5-3-15(11-29)27-19-26-4-2-16(28-19)22(23,24)25/h2,4,12-15,17H,3,5-11H2,1H3,(H,26,27,28)
InChIKeyJOMKBAHKMXYWGW-UHFFFAOYSA-N
XLogP3.49
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 67155650) is (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is COC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Nc4nccc(C(F)(F)F)n4)C1)C(C3)C2.
What is the InChIKey of (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is JOMKBAHKMXYWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-32-18(30)21-8-12-6-13(9-21)17(14(7-12)10-21)33-20(31)29-5-3-15(11-29)27-19-26-4-2-16(28-19)22(23,24)25/h2,4,12-15,17H,3,5-11H2,1H3,(H,26,27,28).
What are the key properties of (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
(5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 468.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67155650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).