(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H21F3N2O3 — CID 93331629

IUPAC(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C21H21F3N2O3/c1-29-17-7-5-14(6-8-17)9-11-25-19(27)18-10-12-26(20(18)28)16-4-2-3-15(13-16)21(22,23)24/h2-8,13,18H,9-12H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyADTCYMBABFXLFK-SFHVURJKSA-N
MW406.40 g/mol
LogP3.43
Rot. Bonds6

About (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 93331629) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID93331629
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C21H21F3N2O3/c1-29-17-7-5-14(6-8-17)9-11-25-19(27)18-10-12-26(20(18)28)16-4-2-3-15(13-16)21(22,23)24/h2-8,13,18H,9-12H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyADTCYMBABFXLFK-SFHVURJKSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331110
(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331104
(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93331962
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079870
4-[(4-methoxyphenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 46035768
(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991023
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-(4-ethylphenyl)-N-[2-(3-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 50797683
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46347353
(3R)-N-(2-methoxyethyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 92750576
1-(3-bromophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 55833403

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 93331629) is (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is ADTCYMBABFXLFK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-17-7-5-14(6-8-17)9-11-25-19(27)18-10-12-26(20(18)28)16-4-2-3-15(13-16)21(22,23)24/h2-8,13,18H,9-12H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93331629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).