3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid

C23H34F3N3O4 — CID 118037833

IUPAC3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C/C=C/c1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.C2HF3O2/c1-16(22-5)7-6-8-17-11-19(14-23-13-17)26-18-9-10-24(15-18)20(25)12-21(2,3)4;3-2(4,5)1(6)7/h6,8,11,13-14,16,18,22H,7,9-10,12,15H2,1-5H3;(H,6,7)/b8-6+;/t16-,18+;/m0./s1
InChIKeyMMONTRQXEHIGOE-CEBNSKMJSA-N
MW473.54 g/mol
LogP4.14
Rot. Bonds7

About 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid

3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118037833) has the molecular formula C23H34F3N3O4 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118037833
Molecular FormulaC23H34F3N3O4
Molecular Weight473.54 g/mol
Exact Mass473.25
IUPAC Name3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C/C=C/c1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.C2HF3O2/c1-16(22-5)7-6-8-17-11-19(14-23-13-17)26-18-9-10-24(15-18)20(25)12-21(2,3)4;3-2(4,5)1(6)7/h6,8,11,13-14,16,18,22H,7,9-10,12,15H2,1-5H3;(H,6,7)/b8-6+;/t16-,18+;/m0./s1
InChIKeyMMONTRQXEHIGOE-CEBNSKMJSA-N
XLogP4.14
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 118037833) is 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is CN[C@@H](C)C/C=C/c1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is MMONTRQXEHIGOE-CEBNSKMJSA-N. The full InChI is InChI=1S/C21H33N3O2.C2HF3O2/c1-16(22-5)7-6-8-17-11-19(14-23-13-17)26-18-9-10-24(15-18)20(25)12-21(2,3)4;3-2(4,5)1(6)7/h6,8,11,13-14,16,18,22H,7,9-10,12,15H2,1-5H3;(H,6,7)/b8-6+;/t16-,18+;/m0./s1.
What are the key properties of 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118037833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).