(3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C20H19F3N2O4 — CID 97496755

IUPAC(3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1OCCN1C[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CC1=O
InChIInChI=1S/C20H19F3N2O4/c1-28-16-4-2-3-5-17(16)29-7-6-25-11-12(8-18(25)26)20(27)24-13-9-14(21)19(23)15(22)10-13/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,27)/t12-/m0/s1
InChIKeyBQAJMCKJNDXVAN-LBPRGKRZSA-N
MW408.38 g/mol
LogP2.98
Rot. Bonds7

About (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

(3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 97496755) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID97496755
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name(3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1OCCN1C[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CC1=O
InChIInChI=1S/C20H19F3N2O4/c1-28-16-4-2-3-5-17(16)29-7-6-25-11-12(8-18(25)26)20(27)24-13-9-14(21)19(23)15(22)10-13/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,27)/t12-/m0/s1
InChIKeyBQAJMCKJNDXVAN-LBPRGKRZSA-N
XLogP2.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethylpyrazol-3-yl)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 75488960
N-(3,4-difluorophenyl)-1-[2-(4-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113185480
N-(3,4-difluorophenyl)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183892
(3S)-1-[2-(2-methoxyphenoxy)ethyl]-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 97496449
(3R)-1-(2-methoxyethyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 94045996
4-amino-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 168699576
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 75490757
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997316
1-[2-(2-methoxyphenyl)ethyl]-5-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 113184480
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
N-(2,4-difluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184474

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 97496755) is (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is COc1ccccc1OCCN1C[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CC1=O.
What is the InChIKey of (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is BQAJMCKJNDXVAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-28-16-4-2-3-5-17(16)29-7-6-25-11-12(8-18(25)26)20(27)24-13-9-14(21)19(23)15(22)10-13/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,27)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-methoxyphenoxy)ethyl]-5-oxo-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97496755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).