(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20F2N2O3S — CID 41369270

IUPAC(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)NCc3ccccc3OC(F)F)CC2=O)c1
InChIInChI=1S/C20H20F2N2O3S/c1-28-16-7-4-6-15(10-16)24-12-14(9-18(24)25)19(26)23-11-13-5-2-3-8-17(13)27-20(21)22/h2-8,10,14,20H,9,11-12H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyIBYRUJKKDSGHEJ-AWEZNQCLSA-N
MW406.45 g/mol
LogP3.68
Rot. Bonds7

About (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 41369270) has the molecular formula C20H20F2N2O3S and a molecular weight of 406.45 g/mol. Its IUPAC name is (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID41369270
Molecular FormulaC20H20F2N2O3S
Molecular Weight406.45 g/mol
Exact Mass406.12
IUPAC Name(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)NCc3ccccc3OC(F)F)CC2=O)c1
InChIInChI=1S/C20H20F2N2O3S/c1-28-16-7-4-6-15(10-16)24-12-14(9-18(24)25)19(26)23-11-13-5-2-3-8-17(13)27-20(21)22/h2-8,10,14,20H,9,11-12H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyIBYRUJKKDSGHEJ-AWEZNQCLSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
(3R)-1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 702195
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
N-[(2,4-dichlorophenyl)methyl]-1-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 166541491
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8603342
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55543635
N-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052893
1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55979776
N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18107857
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8576836
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
(3R)-1-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7325501

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 41369270) is (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2C[C@@H](C(=O)NCc3ccccc3OC(F)F)CC2=O)c1.
What is the InChIKey of (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IBYRUJKKDSGHEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F2N2O3S/c1-28-16-7-4-6-15(10-16)24-12-14(9-18(24)25)19(26)23-11-13-5-2-3-8-17(13)27-20(21)22/h2-8,10,14,20H,9,11-12H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41369270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).