(3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one

C15H26F3N3O — CID 124777275

IUPAC(3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one
SMILESCCN(C[C@H]1CCN([C@H]2CCCCNC2=O)C1)CC(F)(F)F
InChIInChI=1S/C15H26F3N3O/c1-2-20(11-15(16,17)18)9-12-6-8-21(10-12)13-5-3-4-7-19-14(13)22/h12-13H,2-11H2,1H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyWQYOMJYKSHEPDI-OLZOCXBDSA-N
MW321.39 g/mol
LogP1.86
Rot. Bonds5

About (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one

(3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one (PubChem CID 124777275) has the molecular formula C15H26F3N3O and a molecular weight of 321.39 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one
PubChem CID124777275
Molecular FormulaC15H26F3N3O
Molecular Weight321.39 g/mol
Exact Mass321.20
IUPAC Name(3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one
SMILESCCN(C[C@H]1CCN([C@H]2CCCCNC2=O)C1)CC(F)(F)F
InChIInChI=1S/C15H26F3N3O/c1-2-20(11-15(16,17)18)9-12-6-8-21(10-12)13-5-3-4-7-19-14(13)22/h12-13H,2-11H2,1H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyWQYOMJYKSHEPDI-OLZOCXBDSA-N
XLogP1.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one?
The IUPAC name of (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one (CID 124777275) is (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one.
What is the SMILES notation for (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one?
The canonical SMILES for (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one is CCN(C[C@H]1CCN([C@H]2CCCCNC2=O)C1)CC(F)(F)F.
What is the InChIKey of (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one?
The InChIKey is WQYOMJYKSHEPDI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26F3N3O/c1-2-20(11-15(16,17)18)9-12-6-8-21(10-12)13-5-3-4-7-19-14(13)22/h12-13H,2-11H2,1H3,(H,19,22)/t12-,13+/m1/s1.
What are the key properties of (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one?
(3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one has a molecular weight of 321.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]azepan-2-one is sourced from PubChem (CID 124777275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).