(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C16H21F3N2O3 — CID 94588940

IUPAC(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(OCCN2CCC[C@H]2C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O3/c1-23-12-4-6-13(7-5-12)24-10-9-21-8-2-3-14(21)15(22)20-11-16(17,18)19/h4-7,14H,2-3,8-11H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyKETCLEOHSUTQAU-AWEZNQCLSA-N
MW346.35 g/mol
LogP2.22
Rot. Bonds7

About (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 94588940) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID94588940
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(OCCN2CCC[C@H]2C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O3/c1-23-12-4-6-13(7-5-12)24-10-9-21-8-2-3-14(21)15(22)20-11-16(17,18)19/h4-7,14H,2-3,8-11H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyKETCLEOHSUTQAU-AWEZNQCLSA-N
XLogP2.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070650
1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600518
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8693242
methyl 1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylate
CID 115279155
methyl 1-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 63382826
methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 96547821
1-[2-(4-ethoxyphenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134031605
1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070656
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
(2R)-1-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperidine
CID 166625466

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 94588940) is (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is COc1ccc(OCCN2CCC[C@H]2C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is KETCLEOHSUTQAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-23-12-4-6-13(7-5-12)24-10-9-21-8-2-3-14(21)15(22)20-11-16(17,18)19/h4-7,14H,2-3,8-11H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 94588940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).