2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

C18H27F3N2O2 — CID 98765247

IUPAC2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H27F3N2O2/c19-18(20,21)11-23-2-1-14(9-23)22-15(24)8-16-4-12-3-13(5-16)7-17(25,6-12)10-16/h12-14,25H,1-11H2,(H,22,24)/t12-,13-,14-,16?,17?/m1/s1
InChIKeyOHEDAROLBGOULJ-JXDCTMMDSA-N
MW360.42 g/mol
LogP2.46
Rot. Bonds4

About 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (PubChem CID 98765247) has the molecular formula C18H27F3N2O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
PubChem CID98765247
Molecular FormulaC18H27F3N2O2
Molecular Weight360.42 g/mol
Exact Mass360.20
IUPAC Name2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H27F3N2O2/c19-18(20,21)11-23-2-1-14(9-23)22-15(24)8-16-4-12-3-13(5-16)7-17(25,6-12)10-16/h12-14,25H,1-11H2,(H,22,24)/t12-,13-,14-,16?,17?/m1/s1
InChIKeyOHEDAROLBGOULJ-JXDCTMMDSA-N
XLogP2.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (CID 98765247) is 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is OHEDAROLBGOULJ-JXDCTMMDSA-N. The full InChI is InChI=1S/C18H27F3N2O2/c19-18(20,21)11-23-2-1-14(9-23)22-15(24)8-16-4-12-3-13(5-16)7-17(25,6-12)10-16/h12-14,25H,1-11H2,(H,22,24)/t12-,13-,14-,16?,17?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 360.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 98765247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).