(3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide

C20H20F2N2O3S — CID 134412111

IUPAC(3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N2O3S/c1-24-11-14(12-7-9-13(10-8-12)27-20(21)22)17(19(24)26)18(25)23-15-5-3-4-6-16(15)28-2/h3-10,14,17,20H,11H2,1-2H3,(H,23,25)/t14-,17+/m1/s1
InChIKeyNELWBANTGLNKTJ-PBHICJAKSA-N
MW406.45 g/mol
LogP3.82
Rot. Bonds6

About (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412111) has the molecular formula C20H20F2N2O3S and a molecular weight of 406.45 g/mol. Its IUPAC name is (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134412111
Molecular FormulaC20H20F2N2O3S
Molecular Weight406.45 g/mol
Exact Mass406.12
IUPAC Name(3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N2O3S/c1-24-11-14(12-7-9-13(10-8-12)27-20(21)22)17(19(24)26)18(25)23-15-5-3-4-6-16(15)28-2/h3-10,14,17,20H,11H2,1-2H3,(H,23,25)/t14-,17+/m1/s1
InChIKeyNELWBANTGLNKTJ-PBHICJAKSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 16010409
N-(4-(2-(3-(4-methoxyphenyl)pyrrolidin-1-yl)-2-oxoethyl)phenyl)acetamide
CID 122243074
(2R,3S)-5-(2-Dimethylamino-ethyl)-2-(4-methoxy-phenyl)-3-methyl-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one
CID 9885728
N-[(2-methoxyphenyl)methyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767757
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CID 4786426
(2R,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-methyl-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 44327314
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CID 15091136
N-hydroxy-6-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]hexanamide
CID 172459015
5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 6622975
2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 2740744
9-(4-methoxyphenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2901077
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 17425786

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 134412111) is (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide is CSc1ccccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(OC(F)F)cc1.
What is the InChIKey of (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NELWBANTGLNKTJ-PBHICJAKSA-N. The full InChI is InChI=1S/C20H20F2N2O3S/c1-24-11-14(12-7-9-13(10-8-12)27-20(21)22)17(19(24)26)18(25)23-15-5-3-4-6-16(15)28-2/h3-10,14,17,20H,11H2,1-2H3,(H,23,25)/t14-,17+/m1/s1.
What are the key properties of (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).