(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H23F3N2O5 — CID 117054485

IUPAC(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(Oc3cc(C(F)(F)F)ccn3)C2)cc(OC)c1OC
InChIInChI=1S/C22H23F3N2O5/c1-29-17-10-14(11-18(30-2)21(17)31-3)4-5-20(28)27-9-7-16(13-27)32-19-12-15(6-8-26-19)22(23,24)25/h4-6,8,10-12,16H,7,9,13H2,1-3H3/b5-4+
InChIKeyAJTPAKQVJUVCGT-SNAWJCMRSA-N
MW452.43 g/mol
LogP3.82
Rot. Bonds7

About (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 117054485) has the molecular formula C22H23F3N2O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID117054485
Molecular FormulaC22H23F3N2O5
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Name(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(Oc3cc(C(F)(F)F)ccn3)C2)cc(OC)c1OC
InChIInChI=1S/C22H23F3N2O5/c1-29-17-10-14(11-18(30-2)21(17)31-3)4-5-20(28)27-9-7-16(13-27)32-19-12-15(6-8-26-19)22(23,24)25/h4-6,8,10-12,16H,7,9,13H2,1-3H3/b5-4+
InChIKeyAJTPAKQVJUVCGT-SNAWJCMRSA-N
XLogP3.82
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90636130
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054484
(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122261311
2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625430
ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate
CID 91625429
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251377
[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122251472
(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90638274
2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 100737650

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 117054485) is (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(Oc3cc(C(F)(F)F)ccn3)C2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is AJTPAKQVJUVCGT-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H23F3N2O5/c1-29-17-10-14(11-18(30-2)21(17)31-3)4-5-20(28)27-9-7-16(13-27)32-19-12-15(6-8-26-19)22(23,24)25/h4-6,8,10-12,16H,7,9,13H2,1-3H3/b5-4+.
What are the key properties of (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 452.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 117054485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).