1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C17H26F3N3O — CID 49134562

IUPAC1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCN(CC(F)(F)F)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26F3N3O/c18-17(19,20)10-23-2-1-14(9-23)21-15(24)22-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,1-10H2,(H2,21,22,24)
InChIKeyRJFRVXAPALOJGP-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.89
Rot. Bonds3

About 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 49134562) has the molecular formula C17H26F3N3O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID49134562
Molecular FormulaC17H26F3N3O
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Name1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCN(CC(F)(F)F)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26F3N3O/c18-17(19,20)10-23-2-1-14(9-23)21-15(24)22-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,1-10H2,(H2,21,22,24)
InChIKeyRJFRVXAPALOJGP-UHFFFAOYSA-N
XLogP2.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 49134562) is 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NC1CCN(CC(F)(F)F)C1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is RJFRVXAPALOJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O/c18-17(19,20)10-23-2-1-14(9-23)21-15(24)22-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14H,1-10H2,(H2,21,22,24).
What are the key properties of 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 345.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 49134562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).