3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C19H25F3N2O2 — CID 91285853

IUPAC3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESCCN(CC)C[C@@H]1CCCN1C=CC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H25F3N2O2/c1-3-23(4-2)14-16-6-5-12-24(16)13-11-18(25)15-7-9-17(10-8-15)26-19(20,21)22/h7-11,13,16H,3-6,12,14H2,1-2H3/t16-/m0/s1
InChIKeyHUDTXHAXWTVIIM-INIZCTEOSA-N
MW370.42 g/mol
LogP4.09
Rot. Bonds8

About 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 91285853) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID91285853
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESCCN(CC)C[C@@H]1CCCN1C=CC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H25F3N2O2/c1-3-23(4-2)14-16-6-5-12-24(16)13-11-18(25)15-7-9-17(10-8-15)26-19(20,21)22/h7-11,13,16H,3-6,12,14H2,1-2H3/t16-/m0/s1
InChIKeyHUDTXHAXWTVIIM-INIZCTEOSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 91421591
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587
(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride
CID 18456191
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2098901
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 119634515
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid
CID 118695187
[2-(1-aminoethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119436639
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 61372500
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 91285853) is 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is CCN(CC)C[C@@H]1CCCN1C=CC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is HUDTXHAXWTVIIM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-3-23(4-2)14-16-6-5-12-24(16)13-11-18(25)15-7-9-17(10-8-15)26-19(20,21)22/h7-11,13,16H,3-6,12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 370.42 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 91285853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).