1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C17H21F3N2O3 — CID 55600518

IUPAC1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)CCCOc1ccccc1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)12-21-16(24)14-8-4-10-22(14)15(23)9-5-11-25-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,21,24)
InChIKeyQRYWLADSEIBBTK-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.52
Rot. Bonds7

About 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55600518) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55600518
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)CCCOc1ccccc1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)12-21-16(24)14-8-4-10-22(14)15(23)9-5-11-25-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,21,24)
InChIKeyQRYWLADSEIBBTK-UHFFFAOYSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzhydryloxyacetyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669330
1-[2-(2-ethylphenoxy)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669359
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94588940
(2R)-N-benzyl-1-(2-phenoxyacetyl)piperidine-2-carboxamide
CID 118738129
1-N-[4-(2-methoxyphenoxy)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555228
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
(2S)-1-[(1S)-2,3-dihydro-1H-indene-1-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95299874

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55600518) is 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)C1CCCN1C(=O)CCCOc1ccccc1.
What is the InChIKey of 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is QRYWLADSEIBBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c18-17(19,20)12-21-16(24)14-8-4-10-22(14)15(23)9-5-11-25-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,21,24).
What are the key properties of 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 358.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55600518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).