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

C19H26F3N3O2 — CID 118037663

IUPAC4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one
SMILESCN[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)CCC(F)(F)F)C2)c1
InChIInChI=1S/C19H26F3N3O2/c1-14(23-2)4-3-5-15-10-17(12-24-11-15)27-16-7-9-25(13-16)18(26)6-8-19(20,21)22/h3,5,10-12,14,16,23H,4,6-9,13H2,1-2H3/b5-3+/t14-,16-/m0/s1
InChIKeyHQSSTZCZUIOQCS-WGFVLNOWSA-N
MW385.43 g/mol
LogP3.41
Rot. Bonds8

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

4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one (PubChem CID 118037663) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one
PubChem CID118037663
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one
SMILESCN[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)CCC(F)(F)F)C2)c1
InChIInChI=1S/C19H26F3N3O2/c1-14(23-2)4-3-5-15-10-17(12-24-11-15)27-16-7-9-25(13-16)18(26)6-8-19(20,21)22/h3,5,10-12,14,16,23H,4,6-9,13H2,1-2H3/b5-3+/t14-,16-/m0/s1
InChIKeyHQSSTZCZUIOQCS-WGFVLNOWSA-N
XLogP3.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-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 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one (CID 118037663) is 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one is CN[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)CCC(F)(F)F)C2)c1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one?
The InChIKey is HQSSTZCZUIOQCS-WGFVLNOWSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-14(23-2)4-3-5-15-10-17(12-24-11-15)27-16-7-9-25(13-16)18(26)6-8-19(20,21)22/h3,5,10-12,14,16,23H,4,6-9,13H2,1-2H3/b5-3+/t14-,16-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one has a molecular weight of 385.43 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3S)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 118037663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).