3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one

C18H24F3N3O2 — CID 118049482

IUPAC3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
SMILESCN[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)CC(F)(F)F)C2)c1
InChIInChI=1S/C18H24F3N3O2/c1-13(22-2)4-3-5-14-8-16(11-23-10-14)26-15-6-7-24(12-15)17(25)9-18(19,20)21/h3,5,8,10-11,13,15,22H,4,6-7,9,12H2,1-2H3/b5-3+/t13-,15-/m0/s1
InChIKeyZOZZTYOFDREMMA-BBZUXEQDSA-N
MW371.40 g/mol
LogP3.02
Rot. Bonds7

About 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 118049482) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
PubChem CID118049482
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
SMILESCN[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)CC(F)(F)F)C2)c1
InChIInChI=1S/C18H24F3N3O2/c1-13(22-2)4-3-5-14-8-16(11-23-10-14)26-15-6-7-24(12-15)17(25)9-18(19,20)21/h3,5,8,10-11,13,15,22H,4,6-7,9,12H2,1-2H3/b5-3+/t13-,15-/m0/s1
InChIKeyZOZZTYOFDREMMA-BBZUXEQDSA-N
XLogP3.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one (CID 118049482) is 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one is CN[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)CC(F)(F)F)C2)c1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZOZZTYOFDREMMA-BBZUXEQDSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-13(22-2)4-3-5-14-8-16(11-23-10-14)26-15-6-7-24(12-15)17(25)9-18(19,20)21/h3,5,8,10-11,13,15,22H,4,6-7,9,12H2,1-2H3/b5-3+/t13-,15-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 371.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118049482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).