(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H23F3N2O — CID 11602780

IUPAC(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C19H23F3N2O/c20-19(21,22)16-8-5-15(6-9-16)7-10-18(25)24-13-3-4-17(24)14-23-11-1-2-12-23/h5-10,17H,1-4,11-14H2/b10-7+/t17-/m0/s1
InChIKeyLIWQRVPGHLYPQJ-JEJOPICUSA-N
MW352.40 g/mol
LogP3.81
Rot. Bonds4

About (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 11602780) has the molecular formula C19H23F3N2O and a molecular weight of 352.40 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID11602780
Molecular FormulaC19H23F3N2O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C19H23F3N2O/c20-19(21,22)16-8-5-15(6-9-16)7-10-18(25)24-13-3-4-17(24)14-23-11-1-2-12-23/h5-10,17H,1-4,11-14H2/b10-7+/t17-/m0/s1
InChIKeyLIWQRVPGHLYPQJ-JEJOPICUSA-N
XLogP3.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-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 (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 11602780) is (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is LIWQRVPGHLYPQJ-JEJOPICUSA-N. The full InChI is InChI=1S/C19H23F3N2O/c20-19(21,22)16-8-5-15(6-9-16)7-10-18(25)24-13-3-4-17(24)14-23-11-1-2-12-23/h5-10,17H,1-4,11-14H2/b10-7+/t17-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 352.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11602780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).