1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C17H19F3N2O3 — CID 55670614

IUPAC1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1C=CC(=O)N1CCCC1C(=O)NCC(F)(F)F
InChIInChI=1S/C17H19F3N2O3/c1-25-14-7-3-2-5-12(14)8-9-15(23)22-10-4-6-13(22)16(24)21-11-17(18,19)20/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,21,24)
InChIKeyIUKNBEYCHBDOEE-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.38
Rot. Bonds5

About 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55670614) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55670614
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1C=CC(=O)N1CCCC1C(=O)NCC(F)(F)F
InChIInChI=1S/C17H19F3N2O3/c1-25-14-7-3-2-5-12(14)8-9-15(23)22-10-4-6-13(22)16(24)21-11-17(18,19)20/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,21,24)
InChIKeyIUKNBEYCHBDOEE-UHFFFAOYSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
1-N-[4-(2-methoxyphenoxy)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555228
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 126795170
1-[2-(2-ethylphenoxy)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669359
1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55977950
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810
(2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 59990451
1-[3-(2-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897283
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
2,2,2-trifluoro-N-[1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 108933035

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55670614) is 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is COc1ccccc1C=CC(=O)N1CCCC1C(=O)NCC(F)(F)F.
What is the InChIKey of 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is IUKNBEYCHBDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-25-14-7-3-2-5-12(14)8-9-15(23)22-10-4-6-13(22)16(24)21-11-17(18,19)20/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,21,24).
What are the key properties of 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 356.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55670614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).