3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide

C16H26F3N3O2 — CID 86800456

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)NC2CC3CCC2O3)C1)CC(F)(F)F
InChIInChI=1S/C16H26F3N3O2/c1-2-21(10-16(17,18)19)8-11-5-6-22(9-11)15(23)20-13-7-12-3-4-14(13)24-12/h11-14H,2-10H2,1H3,(H,20,23)
InChIKeyBDJZIXCKBPNKRE-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.22
Rot. Bonds5

About 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide (PubChem CID 86800456) has the molecular formula C16H26F3N3O2 and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide
PubChem CID86800456
Molecular FormulaC16H26F3N3O2
Molecular Weight349.40 g/mol
Exact Mass349.20
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)NC2CC3CCC2O3)C1)CC(F)(F)F
InChIInChI=1S/C16H26F3N3O2/c1-2-21(10-16(17,18)19)8-11-5-6-22(9-11)15(23)20-13-7-12-3-4-14(13)24-12/h11-14H,2-10H2,1H3,(H,20,23)
InChIKeyBDJZIXCKBPNKRE-UHFFFAOYSA-N
XLogP2.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea
CID 91644519
2-Methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109755603
1-Ethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109759754
1-Ethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109759755
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115694648
(3S)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboxamide
CID 129429868
(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboxamide
CID 129429869
(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboxamide
CID 129445682
(3S)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboxamide
CID 129445683
1-[(1-Cyclopropylpyrrolidin-3-yl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 75379965
1-[2-(7-Oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]imidazolidin-2-one
CID 80720711
2-(2-Methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazolidin-4-one
CID 83271014

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide (CID 86800456) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide is CCN(CC1CCN(C(=O)NC2CC3CCC2O3)C1)CC(F)(F)F.
What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is BDJZIXCKBPNKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O2/c1-2-21(10-16(17,18)19)8-11-5-6-22(9-11)15(23)20-13-7-12-3-4-14(13)24-12/h11-14H,2-10H2,1H3,(H,20,23).
What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide?
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 349.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 86800456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).